Entering Gaussian System, Link 0=g16 Initial command: /home/software/apps/gaussian/g16/l1.exe "/nfs/scratch/langeal/2912061/Gau-2327876.inp" -scrdir="/nfs/scratch/langeal/2912061/" Entering Link 1 = /home/software/apps/gaussian/g16/l1.exe PID= 2327883. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-Jan-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %mem=29GB %chk=OTf_B3LYP_631Gdp_fopt.chk Default route: MaxDisk=2TB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine pop=(full, nbo) ---------------------------------------------------------------------- 1/18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; --------------------- OTf_B3LYP_631Gdp_fopt --------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 F 3.27175 -0.00791 -0.48667 F 3.96 -1.2 1.46 F 3.27175 -2.39208 -0.48667 C 3.96 -1.2 0. S 5.6382 -1.2 -0.59333 O 6.16293 0.37449 -0.77918 O 5.70857 -1.98751 -2.06431 O 6.6176 -1.98698 0.50682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.46 estimate D2E/DX2 ! ! R2 R(2,4) 1.46 estimate D2E/DX2 ! ! R3 R(3,4) 1.46 estimate D2E/DX2 ! ! R4 R(4,5) 1.78 estimate D2E/DX2 ! ! R5 R(5,6) 1.67 estimate D2E/DX2 ! ! R6 R(5,7) 1.67 estimate D2E/DX2 ! ! R7 R(5,8) 1.67 estimate D2E/DX2 ! ! A1 A(1,4,2) 109.4712 estimate D2E/DX2 ! ! A2 A(1,4,3) 109.4712 estimate D2E/DX2 ! ! A3 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A4 A(2,4,3) 109.4712 estimate D2E/DX2 ! ! A5 A(2,4,5) 109.4712 estimate D2E/DX2 ! ! A6 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A7 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A8 A(4,5,7) 109.4712 estimate D2E/DX2 ! ! A9 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A11 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! D1 D(1,4,5,6) 29.9889 estimate D2E/DX2 ! ! D2 D(1,4,5,7) -90.0111 estimate D2E/DX2 ! ! D3 D(1,4,5,8) 149.9889 estimate D2E/DX2 ! ! D4 D(2,4,5,6) -90.0111 estimate D2E/DX2 ! ! D5 D(2,4,5,7) 149.9889 estimate D2E/DX2 ! ! D6 D(2,4,5,8) 29.9889 estimate D2E/DX2 ! ! D7 D(3,4,5,6) 149.9889 estimate D2E/DX2 ! ! D8 D(3,4,5,7) 29.9889 estimate D2E/DX2 ! ! D9 D(3,4,5,8) -90.0111 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 3.271750 -0.007915 -0.486667 2 9 0 3.960000 -1.200000 1.460000 3 9 0 3.271750 -2.392085 -0.486667 4 6 0 3.960000 -1.200000 0.000000 5 16 0 5.638200 -1.200000 -0.593333 6 8 0 6.162929 0.374491 -0.779176 7 8 0 5.708565 -1.987510 -2.064312 8 8 0 6.617598 -1.986981 0.506821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 F 2.384170 0.000000 3 F 2.384170 2.384170 0.000000 4 C 1.460000 1.460000 1.460000 0.000000 5 S 2.651892 2.651892 2.651892 1.780000 0.000000 6 O 2.930992 3.513663 4.012284 2.817629 1.670000 7 O 3.513663 4.012284 2.930992 2.817629 1.670000 8 O 4.012284 2.930992 3.513663 2.817629 1.670000 6 7 8 6 O 0.000000 7 O 2.727099 0.000000 8 O 2.727099 2.727099 0.000000 Stoichiometry CF3O3S(1-) Framework group C3[C3(CS),X(F3O3)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 1.192085 -0.688251 -1.465023 2 9 0 -0.000000 1.376501 -1.465023 3 9 0 -1.192085 -0.688251 -1.465023 4 6 0 0.000000 0.000000 -0.978356 5 16 0 -0.000000 -0.000000 0.801644 6 8 0 1.574491 -0.000305 1.358311 7 8 0 -0.787510 -1.363397 1.358311 8 8 0 -0.786981 1.363702 1.358311 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2268569 1.4186681 1.4186681 Standard basis: 6-31G(d,p) (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 248 primitive gaussians, 124 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 513.3928398946 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 3.42D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) Virtual (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=45256626. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -961.376004895 A.U. after 18 cycles NFock= 18 Conv=0.57D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (?A) (?A) (?A) (?A) (?A) (?A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) Virtual (E) (E) (A) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -88.93618 -24.60975 -24.60975 -24.60975 -18.95970 Alpha occ. eigenvalues -- -18.95970 -18.95969 -10.33589 -7.95975 -5.92531 Alpha occ. eigenvalues -- -5.92292 -5.92292 -1.12599 -1.07009 -1.07009 Alpha occ. eigenvalues -- -0.84306 -0.73111 -0.73111 -0.61887 -0.49153 Alpha occ. eigenvalues -- -0.43400 -0.43400 -0.36820 -0.32019 -0.32019 Alpha occ. eigenvalues -- -0.29829 -0.29829 -0.28158 -0.27337 -0.24978 Alpha occ. eigenvalues -- -0.24978 -0.12442 -0.11727 -0.11727 -0.09207 Alpha occ. eigenvalues -- -0.09207 -0.06673 Alpha virt. eigenvalues -- 0.14554 0.14554 0.16037 0.19392 0.26508 Alpha virt. eigenvalues -- 0.29136 0.29136 0.47468 0.54527 0.55139 Alpha virt. eigenvalues -- 0.55139 0.65199 0.65841 0.65841 0.86446 Alpha virt. eigenvalues -- 0.86446 0.97382 0.97382 1.00057 1.07375 Alpha virt. eigenvalues -- 1.12301 1.12301 1.14297 1.14520 1.14520 Alpha virt. eigenvalues -- 1.20076 1.20076 1.20482 1.26220 1.26220 Alpha virt. eigenvalues -- 1.29023 1.33504 1.34706 1.34706 1.43516 Alpha virt. eigenvalues -- 1.47015 1.47015 1.52408 1.52408 1.52949 Alpha virt. eigenvalues -- 1.59821 1.59821 1.74390 1.74390 1.78052 Alpha virt. eigenvalues -- 1.93098 1.95605 1.95605 1.96448 1.97039 Alpha virt. eigenvalues -- 1.97039 1.97360 1.99467 1.99468 2.01718 Alpha virt. eigenvalues -- 2.01718 2.01856 2.02507 2.03426 2.05013 Alpha virt. eigenvalues -- 2.05014 2.08031 2.10338 2.10338 2.21286 Alpha virt. eigenvalues -- 2.25876 2.27500 2.27500 2.30297 2.30297 Alpha virt. eigenvalues -- 2.53384 2.59465 2.71890 2.71890 2.74303 Alpha virt. eigenvalues -- 2.74303 2.99516 3.12615 3.12616 3.78036 Alpha virt. eigenvalues -- 3.78036 4.06656 4.15537 4.34995 4.34997 Alpha virt. eigenvalues -- 4.48590 4.74042 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -88.93618 -24.60975 -24.60975 -24.60975 -18.95970 1 1 F 1S 0.00003 0.48180 -0.00266 0.86833 0.00005 2 2S 0.00015 0.00970 -0.00005 0.01720 0.00025 3 2PX 0.00000 -0.00031 0.00002 -0.00047 -0.00002 4 2PY 0.00000 0.00018 0.00003 0.00026 0.00002 5 2PZ 0.00001 0.00009 -0.00000 0.00015 0.00002 6 3S -0.00054 0.00683 -0.00006 0.01285 -0.00091 7 3PX 0.00008 0.00026 -0.00004 0.00024 0.00015 8 3PY -0.00005 -0.00015 -0.00009 -0.00013 -0.00011 9 3PZ -0.00012 -0.00006 0.00001 -0.00006 -0.00006 10 4XX 0.00009 -0.00392 0.00009 -0.00714 0.00018 11 4YY 0.00008 -0.00381 -0.00004 -0.00699 0.00019 12 4ZZ 0.00010 -0.00371 0.00003 -0.00697 0.00020 13 4XY -0.00001 0.00011 0.00004 0.00014 0.00002 14 4XZ 0.00002 0.00008 0.00002 0.00010 0.00002 15 4YZ -0.00001 -0.00005 0.00003 -0.00006 -0.00001 16 2 F 1S 0.00003 0.61466 0.70249 -0.33887 -0.00005 17 2S 0.00015 0.01233 0.01389 -0.00669 -0.00026 18 2PX -0.00000 -0.00000 0.00002 0.00002 0.00001 19 2PY 0.00000 -0.00044 -0.00043 0.00020 0.00002 20 2PZ 0.00001 0.00011 0.00012 -0.00005 -0.00004 21 3S -0.00054 0.00880 0.01043 -0.00504 0.00085 22 3PX 0.00000 0.00001 -0.00005 -0.00008 -0.00009 23 3PY 0.00009 0.00034 0.00020 -0.00009 -0.00011 24 3PZ -0.00012 -0.00007 -0.00005 0.00001 0.00013 25 4XX 0.00008 -0.00482 -0.00561 0.00271 -0.00022 26 4YY 0.00009 -0.00508 -0.00583 0.00281 -0.00020 27 4ZZ 0.00010 -0.00478 -0.00566 0.00274 -0.00019 28 4XY -0.00000 -0.00001 0.00005 0.00007 0.00003 29 4XZ 0.00000 -0.00000 0.00002 0.00003 0.00001 30 4YZ 0.00002 0.00011 0.00009 -0.00004 -0.00002 31 3 F 1S 0.00003 0.61339 -0.70186 -0.34246 0.00000 32 2S 0.00015 0.01230 -0.01389 -0.00675 0.00001 33 2PX -0.00000 0.00038 -0.00037 -0.00016 -0.00000 34 2PY -0.00000 0.00022 -0.00020 -0.00013 -0.00001 35 2PZ 0.00001 0.00011 -0.00012 -0.00006 0.00002 36 3S -0.00054 0.00879 -0.01040 -0.00513 0.00004 37 3PX -0.00008 -0.00029 0.00021 0.00002 0.00003 38 3PY -0.00004 -0.00018 0.00007 0.00011 0.00009 39 3PZ -0.00012 -0.00007 0.00004 0.00002 -0.00007 40 4XX 0.00009 -0.00500 0.00580 0.00276 0.00001 41 4YY 0.00008 -0.00488 0.00563 0.00283 0.00005 42 4ZZ 0.00010 -0.00477 0.00565 0.00278 -0.00000 43 4XY 0.00001 -0.00013 0.00009 0.00009 0.00002 44 4XZ -0.00002 -0.00010 0.00007 0.00005 0.00001 45 4YZ -0.00001 -0.00005 0.00006 -0.00001 -0.00001 46 4 C 1S -0.00003 -0.00004 0.00000 -0.00000 -0.00000 47 2S -0.00006 -0.00043 0.00000 -0.00005 -0.00001 48 2PX 0.00000 -0.00005 0.00025 0.00043 -0.00001 49 2PY -0.00000 0.00003 0.00043 -0.00025 -0.00003 50 2PZ 0.00004 -0.00037 0.00000 -0.00004 0.00000 51 3S 0.00093 0.00009 -0.00000 0.00001 0.00004 52 3PX -0.00000 0.00001 0.00001 -0.00012 0.00069 53 3PY -0.00000 0.00000 -0.00012 -0.00001 -0.00029 54 3PZ 0.00032 0.00060 -0.00000 0.00007 0.00002 55 4XX -0.00001 0.00060 -0.00031 0.00024 0.00002 56 4YY -0.00001 0.00064 0.00030 -0.00011 -0.00002 57 4ZZ -0.00012 0.00022 -0.00000 0.00002 0.00000 58 4XY 0.00000 0.00004 -0.00020 -0.00035 -0.00003 59 4XZ 0.00000 0.00003 -0.00015 -0.00027 -0.00001 60 4YZ 0.00000 -0.00002 -0.00027 0.00015 0.00002 61 5 S 1S 0.99613 0.00000 -0.00000 0.00000 0.00000 62 2S 0.01485 0.00007 -0.00000 0.00001 0.00000 63 2PX 0.00000 0.00000 0.00000 -0.00001 -0.00010 64 2PY -0.00000 0.00000 -0.00001 -0.00000 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3S 0.00029 0.00035 0.00050 0.00012 0.00861 86 3PX -0.00027 -0.00010 -0.00010 -0.00003 -0.00027 87 3PY -0.00000 0.00003 0.00009 -0.00008 0.00001 88 3PZ -0.00007 -0.00012 -0.00008 0.00004 -0.00016 89 4XX -0.00011 -0.00005 -0.00008 0.00001 -0.00644 90 4YY 0.00001 -0.00004 -0.00008 0.00003 -0.00636 91 4ZZ -0.00002 -0.00004 -0.00008 0.00001 -0.00640 92 4XY 0.00000 -0.00000 -0.00001 0.00002 -0.00000 93 4XZ -0.00005 0.00002 0.00001 0.00000 -0.00001 94 4YZ 0.00000 -0.00001 -0.00001 0.00000 -0.00000 95 7 O 1S -0.00000 -0.00001 0.00001 -0.00003 -0.43276 96 2S 0.00004 -0.00007 0.00006 -0.00009 -0.01127 97 2PX 0.00000 -0.00001 0.00000 -0.00003 -0.00017 98 2PY 0.00000 -0.00001 0.00001 -0.00000 -0.00020 99 2PZ -0.00001 0.00001 0.00002 0.00003 0.00011 100 3S 0.00029 0.00032 -0.00032 0.00043 -0.00449 101 3PX 0.00013 0.00005 -0.00001 0.00015 0.00019 102 3PY 0.00024 0.00008 -0.00007 0.00001 -0.00025 103 3PZ -0.00007 -0.00011 -0.00000 -0.00010 0.00010 104 4XX -0.00002 -0.00003 0.00002 -0.00008 0.00338 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0.00000 -0.00000 124 4YZ -0.00000 0.00000 -0.00001 -0.00000 0.00000 106 107 108 109 110 106 4ZZ 0.00112 107 4XY -0.00000 0.00099 108 4XZ -0.00000 0.00000 0.00057 109 4YZ 0.00000 -0.00000 0.00000 0.00108 110 8 O 1S -0.00000 -0.00000 -0.00000 -0.00000 2.08251 111 2S -0.00000 -0.00000 -0.00000 0.00000 -0.04426 112 2PX 0.00000 0.00000 0.00000 -0.00000 0.00000 113 2PY 0.00000 -0.00000 0.00000 -0.00000 0.00000 114 2PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 115 3S 0.00001 0.00000 -0.00000 -0.00000 -0.04603 116 3PX 0.00000 0.00001 0.00000 -0.00000 0.00000 117 3PY 0.00005 -0.00000 -0.00000 -0.00000 0.00000 118 3PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 119 4XX -0.00000 0.00000 0.00000 0.00000 -0.00035 120 4YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00044 121 4ZZ -0.00000 -0.00000 0.00000 0.00000 -0.00035 122 4XY 0.00000 0.00000 0.00000 -0.00000 0.00000 123 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 124 4YZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 111 112 113 114 115 111 2S 0.52491 112 2PX 0.00000 0.68565 113 2PY 0.00000 0.00000 0.56212 114 2PZ 0.00000 -0.00000 0.00000 0.67117 115 3S 0.48529 0.00000 0.00000 0.00000 0.86863 116 3PX 0.00000 0.24379 0.00000 -0.00000 0.00000 117 3PY 0.00000 0.00000 0.19191 0.00000 0.00000 118 3PZ 0.00000 -0.00000 0.00000 0.24552 0.00000 119 4XX -0.00578 0.00000 0.00000 0.00000 -0.01342 120 4YY -0.00252 0.00000 0.00000 0.00000 -0.00945 121 4ZZ -0.00598 0.00000 0.00000 0.00000 -0.01249 122 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 116 117 118 119 120 116 3PX 0.34822 117 3PY 0.00000 0.26768 118 3PZ -0.00000 0.00000 0.36185 119 4XX 0.00000 0.00000 0.00000 0.00154 120 4YY 0.00000 0.00000 0.00000 0.00009 0.00230 121 4ZZ 0.00000 0.00000 0.00000 0.00016 0.00004 122 4XY 0.00000 0.00000 0.00000 -0.00000 -0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 121 122 123 124 121 4ZZ 0.00112 122 4XY 0.00000 0.00100 123 4XZ 0.00000 -0.00000 0.00055 124 4YZ -0.00000 0.00000 -0.00000 0.00110 Gross orbital populations: 1 1 1 F 1S 1.99340 2 2S 0.95378 3 2PX 0.98506 4 2PY 1.11866 5 2PZ 1.16319 6 3S 0.99156 7 3PX 0.61630 8 3PY 0.68930 9 3PZ 0.71621 10 4XX 0.02345 11 4YY 0.01020 12 4ZZ 0.00721 13 4XY 0.00457 14 4XZ 0.00320 15 4YZ 0.00121 16 2 F 1S 1.99340 17 2S 0.95378 18 2PX 1.18594 19 2PY 0.91778 20 2PZ 1.16319 21 3S 0.99157 22 3PX 0.72676 23 3PY 0.57883 24 3PZ 0.71621 25 4XX 0.00456 26 4YY 0.03116 27 4ZZ 0.00721 28 4XY 0.00250 29 4XZ 0.00035 30 4YZ 0.00407 31 3 F 1S 1.99340 32 2S 0.95378 33 2PX 0.98458 34 2PY 1.11914 35 2PZ 1.16319 36 3S 0.99156 37 3PX 0.61533 38 3PY 0.69026 39 3PZ 0.71621 40 4XX 0.02349 41 4YY 0.01015 42 4ZZ 0.00721 43 4XY 0.00458 44 4XZ 0.00307 45 4YZ 0.00134 46 4 C 1S 1.99229 47 2S 0.74342 48 2PX 0.49364 49 2PY 0.49364 50 2PZ 0.68582 51 3S 0.39739 52 3PX 0.14710 53 3PY 0.14710 54 3PZ 0.20422 55 4XX 0.00083 56 4YY 0.00083 57 4ZZ 0.01287 58 4XY 0.02476 59 4XZ 0.01639 60 4YZ 0.01639 61 5 S 1S 1.99862 62 2S 1.98824 63 2PX 1.98871 64 2PY 1.98871 65 2PZ 1.98806 66 3S 1.41692 67 3PX 0.86862 68 3PY 0.86863 69 3PZ 0.84340 70 4S 0.00299 71 4PX 0.20004 72 4PY 0.20003 73 4PZ 0.23206 74 5XX 0.04542 75 5YY 0.04542 76 5ZZ 0.05939 77 5XY 0.09145 78 5XZ 0.05601 79 5YZ 0.05601 80 6 O 1S 1.99301 81 2S 0.93032 82 2PX 0.74579 83 2PY 1.04367 84 2PZ 0.95194 85 3S 1.07700 86 3PX 0.48230 87 3PY 0.72038 88 3PZ 0.68467 89 4XX 0.00957 90 4YY -0.01781 91 4ZZ -0.01266 92 4XY 0.00340 93 4XZ 0.00527 94 4YZ 0.00072 95 7 O 1S 1.99301 96 2S 0.93032 97 2PX 0.96928 98 2PY 0.82018 99 2PZ 0.95194 100 3S 1.07700 101 3PX 0.66089 102 3PY 0.54179 103 3PZ 0.68467 104 4XX -0.01169 105 4YY 0.00208 106 4ZZ -0.01266 107 4XY 0.00477 108 4XZ 0.00189 109 4YZ 0.00410 110 8 O 1S 1.99301 111 2S 0.93032 112 2PX 0.96912 113 2PY 0.82034 114 2PZ 0.95194 115 3S 1.07700 116 3PX 0.66082 117 3PY 0.54185 118 3PZ 0.68467 119 4XX -0.01162 120 4YY 0.00199 121 4ZZ -0.01266 122 4XY 0.00479 123 4XZ 0.00182 124 4YZ 0.00417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 F 9.130883 -0.019917 -0.019917 0.181921 0.005118 -0.000757 2 F -0.019917 9.130893 -0.019917 0.181915 0.005117 -0.000173 3 F -0.019917 -0.019917 9.130884 0.181921 0.005118 0.000141 4 C 0.181921 0.181915 0.181921 5.005283 -0.100881 -0.024486 5 S 0.005118 0.005117 0.005118 -0.100881 14.162984 0.287086 6 O -0.000757 -0.000173 0.000141 -0.024486 0.287086 8.431828 7 O -0.000173 0.000141 -0.000757 -0.024487 0.287091 -0.038040 8 O 0.000141 -0.000757 -0.000173 -0.024487 0.287092 -0.038040 7 8 1 F -0.000173 0.000141 2 F 0.000141 -0.000757 3 F -0.000757 -0.000173 4 C -0.024487 -0.024487 5 S 0.287091 0.287092 6 O -0.038040 -0.038040 7 O 8.431824 -0.038040 8 O -0.038040 8.431821 Mulliken charges: 1 1 F -0.277299 2 F -0.277302 3 F -0.277299 4 C 0.623302 5 S 1.061275 6 O -0.617560 7 O -0.617559 8 O -0.617558 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.277299 2 F -0.277302 3 F -0.277299 4 C 0.623302 5 S 1.061275 6 O -0.617560 7 O -0.617559 8 O -0.617558 Electronic spatial extent (au): = 952.1651 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -6.1576 Tot= 6.1576 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.4121 YY= -59.4121 ZZ= -62.3680 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9853 YY= 0.9853 ZZ= -1.9706 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9689 YYY= -1.0303 ZZZ= -33.0348 XYY= 5.9689 XXY= 1.0303 XXZ= -16.3105 XZZ= -0.0000 YZZ= -0.0000 YYZ= -16.3104 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -262.8236 YYYY= -262.8236 ZZZZ= -518.0408 XXXY= -0.0000 XXXZ= -6.3669 YYYX= -0.0000 YYYZ= 1.1354 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -87.6079 XXZZ= -140.5496 YYZZ= -140.5496 XXYZ= -1.1354 YYXZ= 6.3668 ZZXY= -0.0000 N-N= 5.133928398946D+02 E-N=-3.319947499439D+03 KE= 9.544642042296D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -88.936183 120.982438 2 O -24.609750 37.085875 3 O -24.609749 37.085226 4 O -24.609749 37.085234 5 O -18.959699 29.036123 6 O -18.959699 29.036124 7 O -18.959694 29.034129 8 O -10.335891 15.904266 9 O -7.959750 18.530853 10 O -5.925309 17.519931 11 O -5.922923 17.524781 12 O -5.922923 17.524781 13 O -1.125987 3.384165 14 O -1.070089 3.856058 15 O -1.070089 3.856058 16 O -0.843064 2.512664 17 O -0.731107 2.830555 18 O -0.731107 2.830554 19 O -0.618874 2.645866 20 O -0.491529 2.797223 21 O -0.434001 2.728268 22 O -0.434000 2.728268 23 O -0.368202 2.852588 24 O -0.320187 3.139703 25 O -0.320187 3.139704 26 O -0.298294 3.259556 27 O -0.298294 3.259558 28 O -0.281578 3.442427 29 O -0.273370 2.992485 30 O -0.249776 2.546464 31 O -0.249776 2.546463 32 O -0.124422 2.148464 33 O -0.117274 2.142340 34 O -0.117274 2.142341 35 O -0.092070 2.317737 36 O -0.092070 2.317736 37 O -0.066733 2.465096 38 V 0.145543 2.853014 39 V 0.145544 2.853020 40 V 0.160374 4.237885 41 V 0.193925 3.568941 42 V 0.265081 3.120254 43 V 0.291363 3.364377 44 V 0.291364 3.364379 45 V 0.474677 1.637975 46 V 0.545265 2.113348 47 V 0.551385 2.390935 48 V 0.551386 2.390929 49 V 0.651988 2.337207 50 V 0.658407 2.391730 51 V 0.658409 2.391737 52 V 0.864461 2.693616 53 V 0.864462 2.693616 54 V 0.973822 2.608386 55 V 0.973822 2.608391 56 V 1.000572 2.737301 57 V 1.073750 2.624772 58 V 1.123007 3.238031 59 V 1.123008 3.238022 60 V 1.142973 3.043420 61 V 1.145197 3.470382 62 V 1.145198 3.470380 63 V 1.200763 3.500235 64 V 1.200764 3.500240 65 V 1.204821 3.582812 66 V 1.262196 3.784989 67 V 1.262196 3.784985 68 V 1.290225 3.704523 69 V 1.335042 3.643278 70 V 1.347057 3.657262 71 V 1.347057 3.657256 72 V 1.435162 4.294192 73 V 1.470150 3.950789 74 V 1.470152 3.950774 75 V 1.524081 2.850540 76 V 1.524081 2.850542 77 V 1.529494 3.967305 78 V 1.598210 3.036594 79 V 1.598211 3.036601 80 V 1.743904 3.765032 81 V 1.743904 3.765033 82 V 1.780515 2.797721 83 V 1.930978 2.929901 84 V 1.956054 2.949728 85 V 1.956054 2.949726 86 V 1.964477 2.924156 87 V 1.970390 2.850326 88 V 1.970391 2.850327 89 V 1.973597 3.020951 90 V 1.994675 3.156681 91 V 1.994675 3.156680 92 V 2.017178 2.842109 93 V 2.017179 2.842108 94 V 2.018559 3.153603 95 V 2.025069 3.062169 96 V 2.034258 3.088890 97 V 2.050135 3.090312 98 V 2.050135 3.090312 99 V 2.080309 3.428592 100 V 2.103380 3.187488 101 V 2.103380 3.187482 102 V 2.212859 3.456604 103 V 2.258761 3.361129 104 V 2.274997 3.430395 105 V 2.274998 3.430394 106 V 2.302972 3.686307 107 V 2.302973 3.686309 108 V 2.533841 4.761690 109 V 2.594648 4.274823 110 V 2.718902 4.290626 111 V 2.718903 4.290634 112 V 2.743028 4.304598 113 V 2.743029 4.304586 114 V 2.995163 6.418247 115 V 3.126154 5.446768 116 V 3.126156 5.446758 117 V 3.780356 10.014445 118 V 3.780364 10.014440 119 V 4.066559 10.600575 120 V 4.155370 12.104850 121 V 4.349950 11.568802 122 V 4.349966 11.568789 123 V 4.485899 10.148473 124 V 4.740417 12.679849 Total kinetic energy from orbitals= 9.544642042296D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: OTf_B3LYP_631Gdp_fopt Storage needed: 46744 in NPA, 61959 in NBO (3892313712 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99995 -24.36026 2 F 1 S Val( 2S) 1.88230 -1.18573 3 F 1 S Ryd( 3S) 0.00136 1.90599 4 F 1 S Ryd( 4S) 0.00004 3.78022 5 F 1 px Val( 2p) 1.69052 -0.30136 6 F 1 px Ryd( 3p) 0.00034 1.61435 7 F 1 py Val( 2p) 1.85336 -0.29690 8 F 1 py Ryd( 3p) 0.00027 1.51049 9 F 1 pz Val( 2p) 1.91359 -0.29735 10 F 1 pz Ryd( 3p) 0.00077 1.47444 11 F 1 dxy Ryd( 3d) 0.00102 2.37632 12 F 1 dxz Ryd( 3d) 0.00091 2.21345 13 F 1 dyz Ryd( 3d) 0.00034 2.07803 14 F 1 dx2y2 Ryd( 3d) 0.00097 2.22001 15 F 1 dz2 Ryd( 3d) 0.00052 2.09730 16 F 2 S Cor( 1S) 1.99995 -24.36026 17 F 2 S Val( 2S) 1.88230 -1.18573 18 F 2 S Ryd( 3S) 0.00136 1.90598 19 F 2 S Ryd( 4S) 0.00004 3.78020 20 F 2 px Val( 2p) 1.93426 -0.29424 21 F 2 px Ryd( 3p) 0.00028 1.45435 22 F 2 py Val( 2p) 1.60963 -0.30402 23 F 2 py Ryd( 3p) 0.00033 1.67049 24 F 2 pz Val( 2p) 1.91360 -0.29735 25 F 2 pz Ryd( 3p) 0.00077 1.47444 26 F 2 dxy Ryd( 3d) 0.00095 2.14562 27 F 2 dxz Ryd( 3d) 0.00010 2.00814 28 F 2 dyz Ryd( 3d) 0.00115 2.28334 29 F 2 dx2y2 Ryd( 3d) 0.00104 2.45072 30 F 2 dz2 Ryd( 3d) 0.00052 2.09730 31 F 3 S Cor( 1S) 1.99995 -24.36026 32 F 3 S Val( 2S) 1.88230 -1.18573 33 F 3 S Ryd( 3S) 0.00136 1.90599 34 F 3 S Ryd( 4S) 0.00004 3.78021 35 F 3 px Val( 2p) 1.69105 -0.30179 36 F 3 px Ryd( 3p) 0.00029 1.61856 37 F 3 py Val( 2p) 1.85283 -0.29647 38 F 3 py Ryd( 3p) 0.00031 1.50628 39 F 3 pz Val( 2p) 1.91359 -0.29735 40 F 3 pz Ryd( 3p) 0.00077 1.47444 41 F 3 dxy Ryd( 3d) 0.00102 2.37256 42 F 3 dxz Ryd( 3d) 0.00086 2.21564 43 F 3 dyz Ryd( 3d) 0.00038 2.07584 44 F 3 dx2y2 Ryd( 3d) 0.00097 2.22377 45 F 3 dz2 Ryd( 3d) 0.00052 2.09730 46 C 4 S Cor( 1S) 1.99949 -10.28847 47 C 4 S Val( 2S) 1.02835 -0.31105 48 C 4 S Ryd( 3S) 0.00547 1.17058 49 C 4 S Ryd( 4S) 0.00045 4.21273 50 C 4 px Val( 2p) 0.58816 -0.03618 51 C 4 px Ryd( 3p) 0.01751 0.79321 52 C 4 py Val( 2p) 0.58816 -0.03618 53 C 4 py Ryd( 3p) 0.01751 0.79322 54 C 4 pz Val( 2p) 0.95640 -0.12038 55 C 4 pz Ryd( 3p) 0.00930 0.74831 56 C 4 dxy Ryd( 3d) 0.00296 2.36765 57 C 4 dxz Ryd( 3d) 0.00228 2.22341 58 C 4 dyz Ryd( 3d) 0.00228 2.22341 59 C 4 dx2y2 Ryd( 3d) 0.00296 2.36765 60 C 4 dz2 Ryd( 3d) 0.00253 2.34928 61 S 5 S Cor( 1S) 2.00000 -87.56731 62 S 5 S Cor( 2S) 1.99898 -9.17428 63 S 5 S Val( 3S) 1.25744 -0.45243 64 S 5 S Ryd( 4S) 0.00442 0.69188 65 S 5 S Ryd( 5S) 0.00004 4.06773 66 S 5 px Cor( 2p) 1.99994 -5.91570 67 S 5 px Val( 3p) 0.85133 -0.02298 68 S 5 px Ryd( 4p) 0.01606 0.63026 69 S 5 py Cor( 2p) 1.99994 -5.91570 70 S 5 py Val( 3p) 0.85133 -0.02298 71 S 5 py Ryd( 4p) 0.01606 0.63026 72 S 5 pz Cor( 2p) 1.99987 -5.91809 73 S 5 pz Val( 3p) 0.90763 -0.04398 74 S 5 pz Ryd( 4p) 0.01770 0.59023 75 S 5 dxy Ryd( 3d) 0.02886 1.01566 76 S 5 dxz Ryd( 3d) 0.01822 0.98588 77 S 5 dyz Ryd( 3d) 0.01822 0.98588 78 S 5 dx2y2 Ryd( 3d) 0.02886 1.01566 79 S 5 dz2 Ryd( 3d) 0.03506 1.05249 80 O 6 S Cor( 1S) 1.99994 -18.80814 81 O 6 S Val( 2S) 1.90236 -0.75671 82 O 6 S Ryd( 3S) 0.00279 1.60352 83 O 6 S Ryd( 4S) 0.00003 3.77690 84 O 6 px Val( 2p) 1.41131 -0.09894 85 O 6 px Ryd( 3p) 0.00030 1.24755 86 O 6 py Val( 2p) 1.84050 -0.07810 87 O 6 py Ryd( 3p) 0.00046 1.23415 88 O 6 pz Val( 2p) 1.73351 -0.08136 89 O 6 pz Ryd( 3p) 0.00075 1.23696 90 O 6 dxy Ryd( 3d) 0.00108 2.12149 91 O 6 dxz Ryd( 3d) 0.00116 2.25923 92 O 6 dyz Ryd( 3d) 0.00027 2.03427 93 O 6 dx2y2 Ryd( 3d) 0.00068 2.39859 94 O 6 dz2 Ryd( 3d) 0.00064 2.11821 95 O 7 S Cor( 1S) 1.99994 -18.80814 96 O 7 S Val( 2S) 1.90236 -0.75671 97 O 7 S Ryd( 3S) 0.00279 1.60353 98 O 7 S Ryd( 4S) 0.00003 3.77691 99 O 7 px Val( 2p) 1.73265 -0.08323 100 O 7 px Ryd( 3p) 0.00042 1.23763 101 O 7 py Val( 2p) 1.51916 -0.09382 102 O 7 py Ryd( 3p) 0.00034 1.24408 103 O 7 pz Val( 2p) 1.73351 -0.08136 104 O 7 pz Ryd( 3p) 0.00075 1.23696 105 O 7 dxy Ryd( 3d) 0.00078 2.32794 106 O 7 dxz Ryd( 3d) 0.00051 2.09139 107 O 7 dyz Ryd( 3d) 0.00093 2.20211 108 O 7 dx2y2 Ryd( 3d) 0.00099 2.19214 109 O 7 dz2 Ryd( 3d) 0.00064 2.11821 110 O 8 S Cor( 1S) 1.99994 -18.80814 111 O 8 S Val( 2S) 1.90236 -0.75671 112 O 8 S Ryd( 3S) 0.00279 1.60353 113 O 8 S Ryd( 4S) 0.00003 3.77691 114 O 8 px Val( 2p) 1.73375 -0.08340 115 O 8 px Ryd( 3p) 0.00043 1.23737 116 O 8 py Val( 2p) 1.51806 -0.09365 117 O 8 py Ryd( 3p) 0.00034 1.24433 118 O 8 pz Val( 2p) 1.73350 -0.08136 119 O 8 pz Ryd( 3p) 0.00075 1.23696 120 O 8 dxy Ryd( 3d) 0.00079 2.33069 121 O 8 dxz Ryd( 3d) 0.00049 2.08964 122 O 8 dyz Ryd( 3d) 0.00095 2.20387 123 O 8 dx2y2 Ryd( 3d) 0.00098 2.18939 124 O 8 dz2 Ryd( 3d) 0.00064 2.11821 WARNING: 1 low occupancy (<1.9990e) core orbital found on S 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.34627 1.99995 7.33978 0.00655 9.34627 F 2 -0.34628 1.99995 7.33978 0.00655 9.34628 F 3 -0.34627 1.99995 7.33978 0.00655 9.34627 C 4 0.77617 1.99949 3.16108 0.06326 5.22383 S 5 1.95004 9.99873 3.86774 0.18349 14.04996 O 6 -0.89580 1.99994 6.88767 0.00818 8.89580 O 7 -0.89580 1.99994 6.88767 0.00818 8.89580 O 8 -0.89580 1.99994 6.88767 0.00818 8.89580 ======================================================================= * Total * -1.00000 23.99789 49.71117 0.29094 74.00000 Natural Population -------------------------------------------------------- Core 23.99789 ( 99.9912% of 24) Valence 49.71117 ( 99.4223% of 50) Natural Minimal Basis 73.70906 ( 99.6068% of 74) Natural Rydberg Basis 0.29094 ( 0.3932% of 74) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.88)2p( 5.46) F 2 [core]2S( 1.88)2p( 5.46) F 3 [core]2S( 1.88)2p( 5.46) C 4 [core]2S( 1.03)2p( 2.13)3S( 0.01)3p( 0.04)3d( 0.01) S 5 [core]3S( 1.26)3p( 2.61)3d( 0.13)4p( 0.05) O 6 [core]2S( 1.90)2p( 4.99) O 7 [core]2S( 1.90)2p( 4.99) O 8 [core]2S( 1.90)2p( 4.99) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 70.95608 3.04392 12 10 0 15 8 11 0.76 2(2) 1.90 71.84628 2.15372 12 12 0 13 8 10 0.16 The hybrids on atom 6 are linearly dependent. An eigenvalue ( 0.000047) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 6 are linearly dependent. An eigenvalue ( 0.000047) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. 3(3) 1.90 71.00829 2.99171 12 12 0 13 7 8 0.16 4(4) 1.90 69.90469 4.09531 12 13 0 12 8 9 0.13 5(5) 1.90 70.94070 3.05930 12 11 0 14 6 10 0.76 6(6) 1.90 71.49304 2.50696 12 12 0 13 8 9 1.13 7(7) 1.90 70.94070 3.05930 12 11 0 14 6 10 0.76 8(8) 1.90 71.49304 2.50696 12 12 0 13 8 9 1.13 9(9) 1.90 70.94070 3.05930 12 11 0 14 6 10 0.76 10(1) 1.80 72.42608 1.57392 12 7 0 18 0 7 0.16 11(2) 1.80 72.42608 1.57392 12 7 0 18 0 7 0.16 12(1) 1.70 72.42608 1.57392 12 7 0 18 0 7 0.16 13(2) 1.70 72.42608 1.57392 12 7 0 18 0 7 0.16 14(1) 1.60 72.42608 1.57392 12 7 0 18 0 7 0.16 15(2) 1.60 72.42608 1.57392 12 7 0 18 0 7 0.16 16(1) 1.50 72.42608 1.57392 12 7 0 18 0 7 0.16 17(2) 1.50 72.42608 1.57392 12 7 0 18 0 7 0.16 18(1) 1.80 72.42608 1.57392 12 7 0 18 0 7 0.16 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on S 5 -------------------------------------------------------- Core 23.99791 ( 99.991% of 24) Valence Lewis 48.42818 ( 96.856% of 50) ================== ============================ Total Lewis 72.42608 ( 97.873% of 74) ----------------------------------------------------- Valence non-Lewis 1.28006 ( 1.730% of 74) Rydberg non-Lewis 0.29385 ( 0.397% of 74) ================== ============================ Total non-Lewis 1.57392 ( 2.127% of 74) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98772) BD ( 1) F 1 - C 4 ( 72.11%) 0.8492* F 1 s( 20.47%)p 3.88( 79.44%)d 0.00( 0.10%) -0.0000 -0.4524 0.0053 -0.0013 0.7357 0.0022 -0.4226 -0.0013 -0.2729 -0.0022 0.0210 0.0133 -0.0075 -0.0123 0.0113 ( 27.89%) 0.5281* C 4 s( 22.81%)p 3.37( 76.88%)d 0.01( 0.31%) 0.0001 -0.4771 0.0219 0.0040 -0.7034 -0.0445 0.4078 0.0254 0.3233 0.0231 0.0387 0.0265 -0.0153 -0.0222 0.0144 2. (1.98772) BD ( 1) F 2 - C 4 ( 72.11%) 0.8492* F 2 s( 20.47%)p 3.88( 79.44%)d 0.00( 0.10%) -0.0000 -0.4524 0.0053 -0.0013 -0.0018 -0.0000 0.8484 0.0026 -0.2729 -0.0022 0.0002 -0.0002 0.0153 0.0244 0.0113 ( 27.89%) 0.5281* C 4 s( 22.81%)p 3.37( 76.88%)d 0.01( 0.31%) 0.0001 -0.4771 0.0219 0.0040 -0.0015 0.0002 -0.8131 -0.0513 0.3233 0.0231 -0.0002 0.0000 0.0306 0.0446 0.0144 3. (1.98772) BD ( 1) F 3 - C 4 ( 72.11%) 0.8492* F 3 s( 20.47%)p 3.88( 79.44%)d 0.00( 0.10%) 0.0000 0.4524 -0.0053 0.0013 0.7339 0.0022 0.4258 0.0013 0.2729 0.0022 0.0212 0.0131 0.0078 0.0120 -0.0113 ( 27.89%) 0.5281* C 4 s( 22.81%)p 3.37( 76.88%)d 0.01( 0.31%) -0.0001 0.4771 -0.0219 -0.0040 -0.7049 -0.0443 -0.4053 -0.0258 -0.3233 -0.0231 0.0386 0.0265 0.0153 0.0225 -0.0144 4. (1.95458) BD ( 1) C 4 - S 5 ( 56.13%) 0.7492* C 4 s( 31.59%)p 2.16( 68.32%)d 0.00( 0.09%) 0.0001 0.5615 0.0246 0.0005 0.0000 -0.0000 0.0000 -0.0000 0.8265 -0.0132 -0.0000 -0.0000 -0.0000 -0.0000 0.0302 ( 43.87%) 0.6623* S 5 s( 21.19%)p 3.63( 76.95%)d 0.09( 1.86%) -0.0000 0.0002 0.4603 -0.0107 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0001 -0.8759 -0.0473 0.0000 -0.0000 -0.0000 -0.0000 0.1363 5. (1.96644) BD ( 1) S 5 - O 6 ( 41.99%) 0.6480* S 5 s( 26.24%)p 2.78( 72.86%)d 0.03( 0.90%) -0.0000 -0.0002 0.5123 0.0037 0.0001 -0.0001 0.8107 0.0479 -0.0000 0.0031 -0.0003 0.0001 0.2606 0.0335 0.0009 0.0201 -0.0004 0.0817 -0.0434 ( 58.01%) 0.7616* O 6 s( 11.02%)p 8.07( 88.90%)d 0.01( 0.08%) 0.0000 0.3312 -0.0216 0.0023 -0.8521 -0.0078 0.0040 -0.0001 -0.4036 -0.0001 -0.0002 0.0191 -0.0002 0.0197 -0.0056 6. (1.96644) BD ( 1) S 5 - O 7 ( 41.99%) 0.6480* S 5 s( 26.24%)p 2.78( 72.86%)d 0.03( 0.90%) -0.0000 -0.0002 0.5123 0.0037 0.0001 0.0001 -0.4027 -0.0242 0.0001 -0.7037 -0.0414 0.0001 0.2606 0.0335 0.0703 -0.0104 -0.0172 -0.0416 -0.0434 ( 58.01%) 0.7616* O 7 s( 11.02%)p 8.07( 88.90%)d 0.01( 0.08%) 0.0000 0.3312 -0.0216 0.0023 0.4296 0.0038 0.7359 0.0068 -0.4036 -0.0001 0.0172 -0.0097 -0.0165 -0.0097 -0.0056 7. (1.96644) BD ( 1) S 5 - O 8 ( 41.99%) 0.6480* S 5 s( 26.24%)p 2.78( 72.86%)d 0.03( 0.90%) -0.0000 -0.0002 0.5123 0.0037 0.0001 0.0001 -0.4081 -0.0237 -0.0001 0.7006 0.0416 0.0001 0.2606 0.0335 -0.0712 -0.0097 0.0176 -0.0401 -0.0434 ( 58.01%) 0.7616* O 8 s( 11.02%)p 8.07( 88.90%)d 0.01( 0.08%) 0.0000 0.3312 -0.0216 0.0023 0.4225 0.0040 -0.7400 -0.0067 -0.4036 -0.0001 -0.0170 -0.0094 0.0166 -0.0100 -0.0056 8. (1.99995) CR ( 1) F 1 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 9. (1.99995) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 10. (1.99995) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 11. (1.99949) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 12. (2.00000) CR ( 1) S 5 s(100.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 13. (1.99899) CR ( 2) S 5 s(100.00%)p 0.00( 0.00%) -0.0000 1.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0001 14. (1.99994) CR ( 3) S 5 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 15. (1.99994) CR ( 4) S 5 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 16. (1.99987) CR ( 5) S 5 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 17. (1.99994) CR ( 1) O 6 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 18. (1.99994) CR ( 1) O 7 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 19. (1.99994) CR ( 1) O 8 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 20. (1.98882) LP ( 1) F 1 s( 79.28%)p 0.26( 20.72%)d 0.00( 0.00%) -0.0002 0.8904 0.0002 -0.0006 0.3601 -0.0023 -0.2036 0.0012 -0.1898 -0.0004 0.0013 0.0008 -0.0006 -0.0010 0.0004 21. (1.94920) LP ( 2) F 1 s( 0.23%)p99.99( 99.72%)d 0.22( 0.05%) -0.0000 0.0478 0.0004 0.0017 0.3229 -0.0017 -0.0962 0.0003 0.9401 0.0001 0.0047 -0.0163 0.0094 -0.0046 0.0099 22. (1.93507) LP ( 3) F 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0063 0.0004 0.0002 -0.4734 0.0011 -0.8776 0.0019 0.0724 0.0004 0.0109 -0.0045 -0.0047 0.0174 0.0007 23. (1.98882) LP ( 1) F 2 s( 79.28%)p 0.26( 20.72%)d 0.00( 0.00%) -0.0002 0.8904 0.0002 -0.0006 -0.0037 0.0002 0.4136 -0.0026 -0.1898 -0.0004 0.0002 0.0001 0.0010 0.0016 0.0004 24. (1.94920) LP ( 2) F 2 s( 0.23%)p99.99( 99.72%)d 0.22( 0.05%) -0.0000 0.0478 0.0004 0.0017 -0.0781 0.0006 0.3277 -0.0017 0.9401 0.0001 0.0016 -0.0000 -0.0188 0.0064 0.0099 25. (1.93508) LP ( 3) F 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0063 0.0004 0.0002 0.9967 -0.0022 0.0288 0.0000 0.0724 0.0004 -0.0205 0.0063 -0.0016 0.0008 0.0007 26. (1.98882) LP ( 1) F 3 s( 79.28%)p 0.26( 20.72%)d 0.00( 0.00%) -0.0002 0.8904 0.0002 -0.0006 -0.3563 0.0022 -0.2101 0.0014 -0.1898 -0.0004 -0.0015 -0.0009 -0.0004 -0.0006 0.0004 27. (1.94920) LP ( 2) F 3 s( 0.23%)p99.99( 99.72%)d 0.22( 0.05%) -0.0000 0.0478 0.0004 0.0017 -0.2448 0.0012 -0.2315 0.0013 0.9401 0.0001 -0.0064 0.0163 0.0094 -0.0018 0.0099 28. (1.93507) LP ( 3) F 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0063 0.0004 0.0002 -0.5233 0.0011 0.8488 -0.0019 0.0724 0.0004 0.0096 -0.0018 0.0063 -0.0181 0.0007 29. (1.98641) LP ( 1) O 6 s( 88.32%)p 0.13( 11.68%)d 0.00( 0.00%) -0.0001 0.9398 0.0021 -0.0005 0.3361 0.0018 0.0002 -0.0000 0.0618 0.0008 0.0000 0.0024 -0.0001 0.0013 0.0008 30. (1.84398) LP ( 2) O 6 s( 0.13%)p99.99( 99.79%)d 0.53( 0.07%) 0.0000 0.0367 -0.0002 0.0006 -0.1800 -0.0001 0.8888 0.0002 0.4191 -0.0010 -0.0210 -0.0089 -0.0105 0.0047 -0.0080 31. (1.83355) LP ( 3) O 6 s( 0.56%)p99.99( 99.37%)d 0.14( 0.08%) 0.0001 0.0746 -0.0007 0.0010 -0.3571 -0.0001 -0.4576 0.0003 0.8104 -0.0027 0.0108 -0.0172 0.0056 0.0095 -0.0156 32. (1.98641) LP ( 1) O 7 s( 88.32%)p 0.13( 11.68%)d 0.00( 0.00%) -0.0001 0.9398 0.0021 -0.0005 -0.1679 -0.0009 -0.2911 -0.0015 0.0618 0.0008 0.0011 -0.0013 -0.0020 -0.0007 0.0008 33. (1.84398) LP ( 2) O 7 s( 0.13%)p99.99( 99.79%)d 0.53( 0.07%) 0.0000 0.0367 -0.0002 0.0006 0.8597 0.0003 -0.2884 -0.0000 0.4191 -0.0010 0.0146 -0.0046 0.0130 0.0159 -0.0080 34. (1.83355) LP ( 3) O 7 s( 0.56%)p99.99( 99.37%)d 0.14( 0.08%) 0.0001 0.0746 -0.0007 0.0010 -0.2178 0.0003 0.5381 -0.0001 0.8104 -0.0027 0.0029 0.0134 0.0120 -0.0141 -0.0156 35. (1.98641) LP ( 1) O 8 s( 88.32%)p 0.13( 11.68%)d 0.00( 0.00%) -0.0001 0.9398 0.0021 -0.0005 -0.1682 -0.0009 0.2910 0.0015 0.0618 0.0008 -0.0011 -0.0011 0.0021 -0.0006 0.0008 36. (1.84398) LP ( 2) O 8 s( 0.13%)p99.99( 99.79%)d 0.53( 0.07%) 0.0000 0.0367 -0.0002 0.0006 -0.6797 -0.0001 -0.6003 -0.0002 0.4191 -0.0010 0.0064 0.0135 -0.0025 -0.0206 -0.0080 37. (1.83355) LP ( 3) O 8 s( 0.56%)p99.99( 99.37%)d 0.14( 0.08%) 0.0001 0.0746 -0.0007 0.0010 0.5749 -0.0002 -0.0804 -0.0002 0.8104 -0.0027 -0.0137 0.0037 -0.0177 0.0046 -0.0156 38. (0.00190) RY*( 1) F 1 s( 71.16%)p 0.37( 26.64%)d 0.03( 2.20%) 0.0000 -0.0012 0.8435 0.0010 0.0013 -0.2838 0.0002 0.1193 -0.0007 0.4143 -0.0921 -0.0454 0.0105 0.0798 -0.0708 39. (0.00058) RY*( 2) F 1 s( 6.30%)p14.19( 89.38%)d 0.69( 4.33%) 0.0000 -0.0022 0.2486 0.0345 -0.0001 -0.3725 -0.0010 0.1705 -0.0030 -0.8520 -0.0502 -0.1755 0.0286 -0.0271 -0.0915 40. (0.00034) RY*( 3) F 1 s( 0.07%)p99.99( 71.88%)d99.99( 28.05%) -0.0000 -0.0004 0.0185 0.0190 -0.0027 0.3983 -0.0073 0.7479 0.0009 0.0270 -0.2672 -0.0585 -0.1245 -0.4296 -0.0751 41. (0.00018) RY*( 4) F 1 s( 0.24%)p 6.30( 1.52%)d99.99( 98.23%) 0.0000 -0.0010 0.0457 0.0182 -0.0038 0.1026 0.0035 0.0649 -0.0180 0.0123 -0.0194 -0.5108 0.3099 0.0656 0.7879 42. (0.00007) RY*( 5) F 1 s( 23.35%)p 0.91( 21.27%)d 2.37( 55.39%) 43. (0.00004) RY*( 6) F 1 s( 54.14%)p 0.21( 11.56%)d 0.63( 34.29%) 44. (0.00001) RY*( 7) F 1 s( 10.13%)p 0.36( 3.61%)d 8.52( 86.26%) 45. (0.00001) RY*( 8) F 1 s( 0.69%)p 2.82( 1.96%)d99.99( 97.35%) 46. (0.00001) RY*( 9) F 1 s( 31.52%)p 1.37( 43.20%)d 0.80( 25.28%) 47. (0.00001) RY*(10) F 1 s( 2.41%)p12.08( 29.15%)d28.36( 68.43%) 48. (0.00190) RY*( 1) F 2 s( 71.15%)p 0.37( 26.64%)d 0.03( 2.20%) 0.0000 -0.0012 0.8435 0.0010 -0.0009 0.0385 0.0010 -0.3054 -0.0007 0.4143 -0.0231 0.0136 -0.0446 -0.1196 -0.0708 49. (0.00058) RY*( 2) F 2 s( 6.30%)p14.19( 89.38%)d 0.69( 4.33%) 0.0000 -0.0022 0.2486 0.0345 0.0010 0.0386 0.0004 -0.4078 -0.0030 -0.8520 0.0486 0.0630 -0.1663 -0.0299 -0.0915 50. (0.00034) RY*( 3) F 2 s( 0.07%)p99.99( 71.88%)d99.99( 28.05%) -0.0000 -0.0004 0.0185 0.0190 0.0076 -0.8469 0.0013 -0.0290 0.0009 0.0270 0.5056 0.1371 0.0116 -0.0166 -0.0751 51. (0.00018) RY*( 4) F 2 s( 0.24%)p 6.30( 1.52%)d99.99( 98.23%) 0.0000 -0.0010 0.0457 0.0182 -0.0011 -0.1075 -0.0050 0.0565 -0.0180 0.0123 -0.0471 -0.0130 -0.5973 -0.0496 0.7879 52. (0.00007) RY*( 5) F 2 s( 23.35%)p 0.91( 21.26%)d 2.37( 55.39%) 53. (0.00004) RY*( 6) F 2 s( 54.14%)p 0.21( 11.56%)d 0.63( 34.29%) 54. (0.00001) RY*( 7) F 2 s( 0.07%)p43.65( 3.10%)d99.99( 96.83%) 55. (0.00001) RY*( 8) F 2 s( 10.67%)p 0.24( 2.54%)d 8.14( 86.79%) 56. (0.00001) RY*( 9) F 2 s( 8.67%)p 0.06( 0.50%)d10.48( 90.84%) 57. (0.00001) RY*(10) F 2 s( 25.35%)p 2.83( 71.79%)d 0.11( 2.86%) 58. (0.00190) RY*( 1) F 3 s( 71.15%)p 0.37( 26.64%)d 0.03( 2.20%) 0.0000 -0.0012 0.8435 0.0010 -0.0005 0.2452 -0.0013 0.1861 -0.0007 0.4143 0.1152 0.0318 0.0341 0.0398 -0.0708 59. (0.00058) RY*( 2) F 3 s( 6.30%)p14.19( 89.38%)d 0.69( 4.32%) 0.0000 -0.0022 0.2486 0.0345 -0.0008 0.3339 0.0006 0.2374 -0.0030 -0.8520 0.0016 0.1125 0.1377 0.0570 -0.0915 60. (0.00034) RY*( 3) F 3 s( 0.07%)p99.99( 71.88%)d99.99( 28.05%) -0.0000 -0.0004 0.0185 0.0190 -0.0050 0.4486 0.0059 -0.7189 0.0009 0.0270 -0.2384 -0.0786 0.1129 0.4462 -0.0751 61. (0.00018) RY*( 4) F 3 s( 0.24%)p 6.30( 1.52%)d99.99( 98.23%) 0.0000 -0.0010 0.0457 0.0182 0.0049 0.0049 0.0015 -0.1213 -0.0180 0.0123 0.0665 0.5238 0.2874 -0.0160 0.7879 62. (0.00007) RY*( 5) F 3 s( 23.35%)p 0.91( 21.27%)d 2.37( 55.38%) 63. (0.00004) RY*( 6) F 3 s( 54.14%)p 0.21( 11.56%)d 0.63( 34.30%) 64. (0.00001) RY*( 7) F 3 s( 3.47%)p 1.10( 3.80%)d26.76( 92.74%) 65. (0.00001) RY*( 8) F 3 s( 1.07%)p 4.65( 4.99%)d87.62( 93.94%) 66. (0.00001) RY*( 9) F 3 s( 37.49%)p 1.01( 37.75%)d 0.66( 24.76%) 67. (0.00001) RY*(10) F 3 s( 2.73%)p11.51( 31.40%)d24.14( 65.87%) 68. (0.02054) RY*( 1) C 4 s( 0.00%)p 1.00( 93.79%)d 0.07( 6.21%) -0.0000 -0.0000 -0.0000 0.0000 -0.0773 0.9654 0.0004 -0.0003 0.0000 -0.0000 -0.2255 -0.1060 -0.0009 -0.0009 -0.0000 69. (0.02054) RY*( 2) C 4 s( 0.00%)p 1.00( 93.79%)d 0.07( 6.21%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0004 0.0003 -0.0773 0.9654 0.0000 -0.0000 0.0009 0.0009 -0.1060 -0.2255 -0.0000 70. (0.01203) RY*( 3) C 4 s( 22.09%)p 3.24( 71.49%)d 0.29( 6.42%) 0.0000 0.0435 0.4679 -0.0031 -0.0000 0.0000 -0.0000 0.0000 -0.0392 0.8446 -0.0000 -0.0000 0.0000 -0.0000 0.2534 71. (0.00242) RY*( 4) C 4 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) 0.0000 -0.0000 -0.0000 0.0000 0.0070 0.0897 -0.0004 -0.0012 -0.0000 0.0000 0.7100 -0.6984 -0.0032 -0.0030 0.0000 72. (0.00242) RY*( 5) C 4 s( 0.00%)p 1.00( 0.81%)d99.99( 99.19%) -0.0000 0.0000 0.0001 -0.0000 0.0004 0.0012 0.0070 0.0897 0.0000 -0.0000 0.0030 0.0032 -0.6985 0.7100 -0.0001 73. (0.00226) RY*( 6) C 4 s( 46.90%)p 0.05( 2.48%)d 1.08( 50.63%) -0.0000 0.0019 0.6685 -0.1486 0.0000 0.0000 -0.0000 -0.0000 0.0024 -0.1574 0.0000 -0.0000 0.0001 -0.0001 -0.7115 74. (0.00125) RY*( 7) C 4 s( 0.00%)p 1.00( 5.84%)d16.13( 94.16%) 0.0000 0.0000 -0.0000 -0.0000 0.0482 0.2368 -0.0001 -0.0017 0.0000 0.0000 0.6649 0.7068 0.0033 -0.0029 0.0000 75. (0.00125) RY*( 8) C 4 s( 0.00%)p 1.00( 5.84%)d16.13( 94.16%) -0.0000 0.0000 -0.0000 0.0000 0.0001 0.0017 0.0482 0.2368 0.0000 0.0000 0.0029 -0.0033 0.7068 0.6649 0.0000 76. (0.00040) RY*( 9) C 4 s( 99.31%)p 0.01( 0.51%)d 0.00( 0.18%) 0.0000 0.0051 0.1566 0.9841 0.0000 0.0000 -0.0000 -0.0000 -0.0082 -0.0709 0.0000 0.0000 -0.0000 -0.0000 -0.0428 77. (0.00019) RY*(10) C 4 s( 31.70%)p 0.81( 25.68%)d 1.34( 42.62%) 0.0000 -0.0088 0.5546 -0.0965 0.0000 0.0000 0.0000 0.0000 -0.0424 -0.5050 0.0000 0.0000 0.0000 -0.0000 0.6528 78. (0.06352) RY*( 1) S 5 s( 6.07%)p 5.67( 34.39%)d 9.81( 59.54%) 0.0000 -0.0000 -0.0204 0.2455 -0.0026 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.1642 0.5629 0.0000 -0.0000 -0.0000 -0.0000 -0.7717 79. (0.04725) RY*( 2) S 5 s( 0.00%)p 1.00( 32.96%)d 2.03( 67.04%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.1181 0.5618 0.0000 -0.0016 -0.0000 -0.0000 -0.0000 0.0000 -0.0035 0.1848 -0.0149 0.7975 -0.0000 80. (0.04725) RY*( 3) S 5 s( 0.00%)p 1.00( 32.96%)d 2.03( 67.04%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0016 -0.0000 0.0000 0.1181 -0.5618 -0.0000 0.0000 -0.0000 0.7975 -0.0149 -0.1848 0.0035 0.0000 81. (0.01859) RY*( 4) S 5 s( 0.00%)p 1.00( 1.20%)d82.42( 98.80%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.1091 0.0000 0.0016 -0.0095 -0.0000 -0.0000 0.0000 0.0116 0.9486 -0.0025 -0.2966 -0.0000 82. (0.01859) RY*( 5) S 5 s( 0.00%)p 1.00( 1.20%)d82.42( 98.80%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0016 0.0095 0.0000 -0.0000 0.1091 -0.0000 -0.0000 0.0000 0.2966 0.0025 0.9486 0.0116 -0.0000 83. (0.00503) RY*( 6) S 5 s( 0.00%)p 1.00( 66.91%)d 0.49( 33.09%) 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0002 -0.0010 0.0000 0.0100 0.8179 -0.0000 0.0000 0.0000 0.5156 0.0007 -0.2552 -0.0019 0.0000 84. (0.00503) RY*( 7) S 5 s( 0.00%)p 1.00( 66.91%)d 0.49( 33.09%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0100 0.8179 -0.0000 0.0002 0.0010 0.0000 -0.0000 -0.0000 -0.0019 -0.2552 -0.0007 -0.5156 -0.0000 85. (0.00128) RY*( 8) S 5 s( 84.94%)p 0.18( 15.05%)d 0.00( 0.00%) -0.0000 0.0000 0.0109 0.9186 0.0736 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0162 -0.3877 -0.0000 0.0000 0.0000 0.0000 0.0054 86. (0.00107) RY*( 9) S 5 s( 11.52%)p 4.44( 51.17%)d 3.24( 37.32%) -0.0000 0.0000 -0.0189 0.3084 -0.1403 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0428 0.7140 -0.0000 0.0000 0.0000 0.0000 0.6109 87. (0.00001) RY*(10) S 5 s( 97.55%)p 0.02( 1.74%)d 0.01( 0.71%) 88. (0.00336) RY*( 1) O 6 s( 83.90%)p 0.19( 15.96%)d 0.00( 0.14%) 0.0000 0.0048 0.9160 0.0042 -0.0202 0.2298 -0.0002 0.0095 -0.0067 0.3260 -0.0024 0.0107 -0.0003 0.0019 0.0352 89. (0.00050) RY*( 2) O 6 s( 4.00%)p23.69( 94.72%)d 0.32( 1.29%) 0.0000 0.0007 0.1737 0.0991 -0.0032 0.2942 0.0003 -0.6326 -0.0020 -0.6786 -0.0275 0.0882 0.0595 0.0047 -0.0275 90. (0.00046) RY*( 3) O 6 s( 2.17%)p43.89( 95.29%)d 1.17( 2.54%) 0.0000 0.0006 0.1285 0.0721 -0.0025 0.2503 0.0003 0.7593 -0.0021 -0.5601 0.0712 0.0666 -0.1242 0.0015 -0.0225 91. (0.00005) RY*( 4) O 6 s( 0.67%)p 1.23( 0.82%)d99.99( 98.50%) 92. (0.00004) RY*( 5) O 6 s( 27.84%)p 0.12( 3.23%)d 2.48( 68.93%) 93. (0.00004) RY*( 6) O 6 s( 2.64%)p 0.98( 2.59%)d35.88( 94.77%) 94. (0.00002) RY*( 7) O 6 s( 16.41%)p 4.91( 80.52%)d 0.19( 3.07%) 95. (0.00001) RY*( 8) O 6 s( 0.13%)p13.66( 1.81%)d99.99( 98.05%) 96. (0.00000) RY*( 9) O 6 s( 51.76%)p 0.04( 1.97%)d 0.89( 46.27%) 97. (0.00000) RY*(10) O 6 s( 10.43%)p 0.32( 3.35%)d 8.26( 86.21%) 98. (0.00336) RY*( 1) O 7 s( 83.90%)p 0.19( 15.96%)d 0.00( 0.14%) -0.0000 0.0048 0.9160 0.0042 0.0099 -0.1067 0.0176 -0.2037 -0.0066 0.3260 0.0028 -0.0056 -0.0091 0.0012 0.0352 99. (0.00050) RY*( 2) O 7 s( 4.00%)p23.69( 94.72%)d 0.32( 1.29%) 0.0000 0.0007 0.1737 0.0991 0.0019 -0.6949 0.0026 0.0615 -0.0020 -0.6786 0.0178 0.0074 -0.1062 0.0215 -0.0275 100. (0.00046) RY*( 3) O 7 s( 2.17%)p43.90( 95.29%)d 1.17( 2.54%) 0.0000 0.0006 0.1285 0.0721 0.0015 0.5325 0.0020 -0.5964 -0.0021 -0.5600 -0.0343 -0.1408 0.0044 -0.0624 -0.0225 101. (0.00004) RY*( 4) O 7 s( 22.65%)p 0.12( 2.63%)d 3.30( 74.72%) 102. (0.00005) RY*( 5) O 7 s( 5.99%)p 0.24( 1.45%)d15.46( 92.56%) 103. (0.00004) RY*( 6) O 7 s( 2.52%)p 1.01( 2.56%)d37.69( 94.93%) 104. (0.00002) RY*( 7) O 7 s( 16.41%)p 4.91( 80.52%)d 0.19( 3.07%) 105. (0.00000) RY*( 8) O 7 s( 5.49%)p 0.52( 2.88%)d16.68( 91.63%) 106. (0.00000) RY*( 9) O 7 s( 53.72%)p 0.04( 2.05%)d 0.82( 44.23%) 107. (0.00001) RY*(10) O 7 s( 3.12%)p 0.71( 2.21%)d30.35( 94.67%) 108. (0.00336) RY*( 1) O 8 s( 83.90%)p 0.19( 15.96%)d 0.00( 0.14%) -0.0000 0.0048 0.9160 0.0042 0.0103 -0.1231 -0.0174 0.1943 -0.0066 0.3260 -0.0004 -0.0051 0.0094 -0.0030 0.0352 109. (0.00050) RY*( 2) O 8 s( 4.00%)p23.69( 94.72%)d 0.32( 1.29%) -0.0000 0.0007 0.1737 0.0991 0.0013 0.4008 -0.0029 0.5711 -0.0020 -0.6785 0.0097 -0.0957 0.0466 -0.0262 -0.0275 110. (0.00046) RY*( 3) O 8 s( 2.17%)p43.89( 95.29%)d 1.17( 2.54%) -0.0000 0.0006 0.1285 0.0721 0.0010 -0.7827 -0.0023 -0.1629 -0.0021 -0.5601 -0.0369 0.0742 0.1198 0.0609 -0.0225 111. (0.00004) RY*( 4) O 8 s( 24.72%)p 0.13( 3.10%)d 2.92( 72.18%) 112. (0.00005) RY*( 5) O 8 s( 3.45%)p 0.25( 0.87%)d27.77( 95.69%) 113. (0.00004) RY*( 6) O 8 s( 2.99%)p 0.90( 2.67%)d31.59( 94.34%) 114. (0.00002) RY*( 7) O 8 s( 16.41%)p 4.91( 80.52%)d 0.19( 3.07%) 115. (0.00000) RY*( 8) O 8 s( 7.13%)p 0.41( 2.90%)d12.62( 89.97%) 116. (0.00000) RY*( 9) O 8 s( 54.03%)p 0.04( 2.08%)d 0.81( 43.90%) 117. (0.00000) RY*(10) O 8 s( 1.17%)p 1.84( 2.16%)d82.31( 96.67%) 118. (0.13137) BD*( 1) F 1 - C 4 ( 27.89%) 0.5281* F 1 s( 20.47%)p 3.88( 79.44%)d 0.00( 0.10%) 0.0000 0.4524 -0.0053 0.0013 -0.7357 -0.0022 0.4226 0.0013 0.2729 0.0022 -0.0210 -0.0133 0.0075 0.0123 -0.0113 ( 72.11%) -0.8492* C 4 s( 22.81%)p 3.37( 76.88%)d 0.01( 0.31%) -0.0001 0.4771 -0.0219 -0.0040 0.7034 0.0445 -0.4078 -0.0254 -0.3233 -0.0231 -0.0387 -0.0265 0.0153 0.0222 -0.0144 119. (0.13137) BD*( 1) F 2 - C 4 ( 27.89%) 0.5281* F 2 s( 20.47%)p 3.88( 79.44%)d 0.00( 0.10%) 0.0000 0.4524 -0.0053 0.0013 0.0018 0.0000 -0.8484 -0.0026 0.2729 0.0022 -0.0002 0.0002 -0.0153 -0.0244 -0.0113 ( 72.11%) -0.8492* C 4 s( 22.81%)p 3.37( 76.88%)d 0.01( 0.31%) -0.0001 0.4771 -0.0219 -0.0040 0.0015 -0.0002 0.8131 0.0513 -0.3233 -0.0231 0.0002 -0.0000 -0.0306 -0.0446 -0.0144 120. (0.13137) BD*( 1) F 3 - C 4 ( 27.89%) 0.5281* F 3 s( 20.47%)p 3.88( 79.44%)d 0.00( 0.10%) -0.0000 -0.4524 0.0053 -0.0013 -0.7339 -0.0022 -0.4258 -0.0013 -0.2729 -0.0022 -0.0212 -0.0131 -0.0078 -0.0120 0.0113 ( 72.11%) -0.8492* C 4 s( 22.81%)p 3.37( 76.88%)d 0.01( 0.31%) 0.0001 -0.4771 0.0219 0.0040 0.7049 0.0443 0.4053 0.0258 0.3233 0.0231 -0.0386 -0.0265 -0.0153 -0.0225 0.0144 121. (0.26632) BD*( 1) C 4 - S 5 ( 43.87%) 0.6623* C 4 s( 31.59%)p 2.16( 68.32%)d 0.00( 0.09%) -0.0001 -0.5615 -0.0246 -0.0005 -0.0000 0.0000 -0.0000 0.0000 -0.8265 0.0132 0.0000 0.0000 0.0000 0.0000 -0.0302 ( 56.13%) -0.7492* S 5 s( 21.19%)p 3.63( 76.95%)d 0.09( 1.86%) 0.0000 -0.0002 -0.4603 0.0107 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0001 0.8759 0.0473 -0.0000 0.0000 0.0000 0.0000 -0.1363 122. (0.20654) BD*( 1) S 5 - O 6 ( 58.01%) 0.7616* S 5 s( 26.24%)p 2.78( 72.86%)d 0.03( 0.90%) -0.0000 -0.0002 0.5123 0.0037 0.0001 -0.0001 0.8107 0.0479 -0.0000 0.0031 -0.0003 0.0001 0.2606 0.0335 0.0009 0.0201 -0.0004 0.0817 -0.0434 ( 41.99%) -0.6480* O 6 s( 11.02%)p 8.07( 88.90%)d 0.01( 0.08%) 0.0000 0.3312 -0.0216 0.0023 -0.8521 -0.0078 0.0040 -0.0001 -0.4036 -0.0001 -0.0002 0.0191 -0.0002 0.0197 -0.0056 123. (0.20654) BD*( 1) S 5 - O 7 ( 58.01%) 0.7616* S 5 s( 26.24%)p 2.78( 72.86%)d 0.03( 0.90%) -0.0000 -0.0002 0.5123 0.0037 0.0001 0.0001 -0.4027 -0.0242 0.0001 -0.7037 -0.0414 0.0001 0.2606 0.0335 0.0703 -0.0104 -0.0172 -0.0416 -0.0434 ( 41.99%) -0.6480* O 7 s( 11.02%)p 8.07( 88.90%)d 0.01( 0.08%) 0.0000 0.3312 -0.0216 0.0023 0.4296 0.0038 0.7359 0.0068 -0.4036 -0.0001 0.0172 -0.0097 -0.0165 -0.0097 -0.0056 124. (0.20654) BD*( 1) S 5 - O 8 ( 58.01%) 0.7616* S 5 s( 26.24%)p 2.78( 72.86%)d 0.03( 0.90%) -0.0000 -0.0002 0.5123 0.0037 0.0001 0.0001 -0.4081 -0.0237 -0.0001 0.7006 0.0416 0.0001 0.2606 0.0335 -0.0712 -0.0097 0.0176 -0.0401 -0.0434 ( 41.99%) -0.6480* O 8 s( 11.02%)p 8.07( 88.90%)d 0.01( 0.08%) 0.0000 0.3312 -0.0216 0.0023 0.4225 0.0040 -0.7400 -0.0067 -0.4036 -0.0001 -0.0170 -0.0094 0.0166 -0.0100 -0.0056 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) F 1 - C 4 70.5 150.0 72.1 150.1 1.6 111.8 329.9 2.4 2. BD ( 1) F 2 - C 4 70.5 270.0 72.1 270.1 1.6 111.8 89.9 2.4 3. BD ( 1) F 3 - C 4 70.5 30.0 72.1 30.1 1.6 111.8 209.9 2.4 5. BD ( 1) S 5 - O 6 70.5 0.0 -- -- -- 115.1 179.7 5.7 6. BD ( 1) S 5 - O 7 70.5 240.0 -- -- -- 115.1 59.7 5.7 7. BD ( 1) S 5 - O 8 70.5 120.0 -- -- -- 115.1 299.7 5.7 21. LP ( 2) F 1 -- -- 19.6 343.4 -- -- -- -- 22. LP ( 3) F 1 -- -- 85.8 241.7 -- -- -- -- 24. LP ( 2) F 2 -- -- 19.6 103.4 -- -- -- -- 25. LP ( 3) F 2 -- -- 85.8 1.7 -- -- -- -- 27. LP ( 2) F 3 -- -- 19.6 223.4 -- -- -- -- 28. LP ( 3) F 3 -- -- 85.8 121.7 -- -- -- -- 30. LP ( 2) O 6 -- -- 65.3 101.5 -- -- -- -- 31. LP ( 3) O 6 -- -- 35.7 232.0 -- -- -- -- 33. LP ( 2) O 7 -- -- 65.3 341.5 -- -- -- -- 34. LP ( 3) O 7 -- -- 35.7 112.0 -- -- -- -- 36. LP ( 2) O 8 -- -- 65.3 221.5 -- -- -- -- 37. LP ( 3) O 8 -- -- 35.7 352.0 -- -- -- -- 118. BD*( 1) F 1 - C 4 70.5 150.0 72.1 150.1 1.6 111.8 329.9 2.4 119. BD*( 1) F 2 - C 4 70.5 270.0 72.1 270.1 1.6 111.8 89.9 2.4 120. BD*( 1) F 3 - C 4 70.5 30.0 72.1 30.1 1.6 111.8 209.9 2.4 122. BD*( 1) S 5 - O 6 70.5 0.0 -- -- -- 115.1 179.7 5.7 123. BD*( 1) S 5 - O 7 70.5 240.0 -- -- -- 115.1 59.7 5.7 124. BD*( 1) S 5 - O 8 70.5 120.0 -- -- -- 115.1 299.7 5.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) F 1 - C 4 / 68. RY*( 1) C 4 0.63 1.68 0.029 1. BD ( 1) F 1 - C 4 /119. BD*( 1) F 2 - C 4 2.02 0.97 0.041 1. BD ( 1) F 1 - C 4 /120. BD*( 1) F 3 - C 4 1.98 0.97 0.040 1. BD ( 1) F 1 - C 4 /124. BD*( 1) S 5 - O 8 0.73 1.02 0.026 2. BD ( 1) F 2 - C 4 / 69. RY*( 2) C 4 0.83 1.68 0.033 2. BD ( 1) F 2 - C 4 /118. BD*( 1) F 1 - C 4 1.98 0.97 0.040 2. BD ( 1) F 2 - C 4 /120. BD*( 1) F 3 - C 4 2.02 0.97 0.041 2. BD ( 1) F 2 - C 4 /123. BD*( 1) S 5 - O 7 0.73 1.02 0.026 3. BD ( 1) F 3 - C 4 / 68. RY*( 1) C 4 0.62 1.68 0.029 3. BD ( 1) F 3 - C 4 /118. BD*( 1) F 1 - C 4 2.02 0.97 0.041 3. BD ( 1) F 3 - C 4 /119. BD*( 1) F 2 - C 4 1.98 0.97 0.040 3. BD ( 1) F 3 - C 4 /122. BD*( 1) S 5 - O 6 0.73 1.02 0.026 4. BD ( 1) C 4 - S 5 / 78. RY*( 1) S 5 0.80 1.33 0.029 4. BD ( 1) C 4 - S 5 /118. BD*( 1) F 1 - C 4 1.36 0.80 0.030 4. BD ( 1) C 4 - S 5 /119. BD*( 1) F 2 - C 4 1.36 0.80 0.030 4. BD ( 1) C 4 - S 5 /120. BD*( 1) F 3 - C 4 1.36 0.80 0.030 4. BD ( 1) C 4 - S 5 /122. BD*( 1) S 5 - O 6 5.89 0.85 0.066 4. BD ( 1) C 4 - S 5 /123. BD*( 1) S 5 - O 7 5.89 0.85 0.066 4. BD ( 1) C 4 - S 5 /124. BD*( 1) S 5 - O 8 5.89 0.85 0.066 5. BD ( 1) S 5 - O 6 / 79. RY*( 2) S 5 0.52 1.37 0.024 5. BD ( 1) S 5 - O 6 /118. BD*( 1) F 1 - C 4 0.52 0.74 0.018 5. BD ( 1) S 5 - O 6 /120. BD*( 1) F 3 - C 4 1.88 0.74 0.034 5. BD ( 1) S 5 - O 6 /121. BD*( 1) C 4 - S 5 1.65 0.79 0.034 5. BD ( 1) S 5 - O 6 /122. BD*( 1) S 5 - O 6 1.26 0.79 0.029 5. BD ( 1) S 5 - O 6 /123. BD*( 1) S 5 - O 7 4.48 0.79 0.056 5. BD ( 1) S 5 - O 6 /124. BD*( 1) S 5 - O 8 4.36 0.79 0.055 6. BD ( 1) S 5 - O 7 /119. BD*( 1) F 2 - C 4 1.88 0.74 0.034 6. BD ( 1) S 5 - O 7 /120. BD*( 1) F 3 - C 4 0.52 0.74 0.018 6. BD ( 1) S 5 - O 7 /121. BD*( 1) C 4 - S 5 1.65 0.79 0.034 6. BD ( 1) S 5 - O 7 /122. BD*( 1) S 5 - O 6 4.36 0.79 0.055 6. BD ( 1) S 5 - O 7 /123. BD*( 1) S 5 - O 7 1.26 0.79 0.029 6. BD ( 1) S 5 - O 7 /124. BD*( 1) S 5 - O 8 4.48 0.79 0.056 7. BD ( 1) S 5 - O 8 /118. BD*( 1) F 1 - C 4 1.88 0.74 0.034 7. BD ( 1) S 5 - O 8 /119. BD*( 1) F 2 - C 4 0.52 0.74 0.018 7. BD ( 1) S 5 - O 8 /121. BD*( 1) C 4 - S 5 1.65 0.79 0.034 7. BD ( 1) S 5 - O 8 /122. BD*( 1) S 5 - O 6 4.48 0.79 0.056 7. BD ( 1) S 5 - O 8 /123. BD*( 1) S 5 - O 7 4.36 0.79 0.055 7. BD ( 1) S 5 - O 8 /124. BD*( 1) S 5 - O 8 1.26 0.79 0.029 8. CR ( 1) F 1 / 68. RY*( 1) C 4 1.70 25.27 0.186 8. CR ( 1) F 1 / 69. RY*( 2) C 4 0.56 25.27 0.107 9. CR ( 1) F 2 / 69. RY*( 2) C 4 2.27 25.27 0.215 10. CR ( 1) F 3 / 68. RY*( 1) C 4 1.70 25.27 0.186 10. CR ( 1) F 3 / 69. RY*( 2) C 4 0.57 25.27 0.108 11. CR ( 1) C 4 / 78. RY*( 1) S 5 1.15 11.03 0.102 11. CR ( 1) C 4 /118. BD*( 1) F 1 - C 4 0.57 10.49 0.071 11. CR ( 1) C 4 /119. BD*( 1) F 2 - C 4 0.57 10.49 0.071 11. CR ( 1) C 4 /120. BD*( 1) F 3 - C 4 0.57 10.49 0.071 11. CR ( 1) C 4 /121. BD*( 1) C 4 - S 5 0.54 10.55 0.073 13. CR ( 2) S 5 / 70. RY*( 3) C 4 1.87 10.02 0.123 13. CR ( 2) S 5 / 77. RY*( 10) C 4 0.83 10.90 0.085 13. CR ( 2) S 5 /122. BD*( 1) S 5 - O 6 2.65 9.43 0.149 13. CR ( 2) S 5 /123. BD*( 1) S 5 - O 7 2.65 9.43 0.149 13. CR ( 2) S 5 /124. BD*( 1) S 5 - O 8 2.65 9.43 0.149 17. CR ( 1) O 6 / 79. RY*( 2) S 5 0.63 19.64 0.100 20. LP ( 1) F 1 / 68. RY*( 1) C 4 5.60 1.92 0.093 20. LP ( 1) F 1 / 69. RY*( 2) C 4 1.85 1.92 0.053 20. LP ( 1) F 1 / 70. RY*( 3) C 4 1.99 1.86 0.054 20. LP ( 1) F 1 /121. BD*( 1) C 4 - S 5 0.62 1.27 0.027 21. LP ( 2) F 1 / 70. RY*( 3) C 4 0.75 1.15 0.026 21. LP ( 2) F 1 / 71. RY*( 4) C 4 0.54 2.34 0.032 21. LP ( 2) F 1 /119. BD*( 1) F 2 - C 4 2.64 0.50 0.033 21. LP ( 2) F 1 /120. BD*( 1) F 3 - C 4 4.35 0.50 0.042 21. LP ( 2) F 1 /121. BD*( 1) C 4 - S 5 4.95 0.55 0.049 21. LP ( 2) F 1 /124. BD*( 1) S 5 - O 8 0.62 0.55 0.017 22. LP ( 3) F 1 / 69. RY*( 2) C 4 1.09 1.21 0.033 22. LP ( 3) F 1 / 72. RY*( 5) C 4 0.67 2.34 0.036 22. LP ( 3) F 1 /119. BD*( 1) F 2 - C 4 10.12 0.50 0.064 22. LP ( 3) F 1 /120. BD*( 1) F 3 - C 4 8.22 0.50 0.058 23. LP ( 1) F 2 / 69. RY*( 2) C 4 7.45 1.92 0.107 23. LP ( 1) F 2 / 70. RY*( 3) C 4 1.99 1.86 0.054 23. LP ( 1) F 2 /121. BD*( 1) C 4 - S 5 0.62 1.27 0.027 24. LP ( 2) F 2 / 70. RY*( 3) C 4 0.75 1.15 0.026 24. LP ( 2) F 2 / 72. RY*( 5) C 4 0.80 2.34 0.039 24. LP ( 2) F 2 /118. BD*( 1) F 1 - C 4 4.35 0.50 0.042 24. LP ( 2) F 2 /120. BD*( 1) F 3 - C 4 2.64 0.50 0.033 24. LP ( 2) F 2 /121. BD*( 1) C 4 - S 5 4.95 0.55 0.049 24. LP ( 2) F 2 /123. BD*( 1) S 5 - O 7 0.62 0.55 0.017 25. LP ( 3) F 2 / 68. RY*( 1) C 4 1.37 1.21 0.037 25. LP ( 3) F 2 / 71. RY*( 4) C 4 0.97 2.34 0.043 25. LP ( 3) F 2 /118. BD*( 1) F 1 - C 4 8.22 0.50 0.058 25. LP ( 3) F 2 /120. BD*( 1) F 3 - C 4 10.12 0.50 0.064 26. LP ( 1) F 3 / 68. RY*( 1) C 4 5.58 1.92 0.093 26. LP ( 1) F 3 / 69. RY*( 2) C 4 1.87 1.92 0.054 26. LP ( 1) F 3 / 70. RY*( 3) C 4 1.99 1.86 0.054 26. LP ( 1) F 3 /121. BD*( 1) C 4 - S 5 0.62 1.27 0.027 27. LP ( 2) F 3 / 70. RY*( 3) C 4 0.75 1.15 0.026 27. LP ( 2) F 3 / 71. RY*( 4) C 4 0.66 2.34 0.035 27. LP ( 2) F 3 /118. BD*( 1) F 1 - C 4 2.64 0.50 0.033 27. LP ( 2) F 3 /119. BD*( 1) F 2 - C 4 4.35 0.50 0.042 27. LP ( 2) F 3 /121. BD*( 1) C 4 - S 5 4.95 0.55 0.049 27. LP ( 2) F 3 /122. BD*( 1) S 5 - O 6 0.62 0.55 0.017 28. LP ( 3) F 3 / 69. RY*( 2) C 4 0.98 1.21 0.031 28. LP ( 3) F 3 / 72. RY*( 5) C 4 0.78 2.34 0.039 28. LP ( 3) F 3 /118. BD*( 1) F 1 - C 4 10.12 0.50 0.064 28. LP ( 3) F 3 /119. BD*( 1) F 2 - C 4 8.22 0.50 0.058 29. LP ( 1) O 6 / 84. RY*( 7) S 5 2.44 1.49 0.054 29. LP ( 1) O 6 /121. BD*( 1) C 4 - S 5 0.67 0.93 0.024 30. LP ( 2) O 6 / 78. RY*( 1) S 5 0.64 0.82 0.021 30. LP ( 2) O 6 / 80. RY*( 3) S 5 3.60 0.92 0.053 30. LP ( 2) O 6 / 81. RY*( 4) S 5 0.90 1.03 0.028 30. LP ( 2) O 6 / 82. RY*( 5) S 5 1.42 1.03 0.035 30. LP ( 2) O 6 /121. BD*( 1) C 4 - S 5 2.86 0.34 0.028 30. LP ( 2) O 6 /123. BD*( 1) S 5 - O 7 4.23 0.33 0.034 30. LP ( 2) O 6 /124. BD*( 1) S 5 - O 8 14.33 0.33 0.063 31. LP ( 3) O 6 / 78. RY*( 1) S 5 2.45 0.82 0.041 31. LP ( 3) O 6 / 80. RY*( 3) S 5 1.03 0.92 0.028 31. LP ( 3) O 6 / 81. RY*( 4) S 5 3.15 1.04 0.053 31. LP ( 3) O 6 /120. BD*( 1) F 3 - C 4 1.03 0.29 0.015 31. LP ( 3) O 6 /121. BD*( 1) C 4 - S 5 10.45 0.34 0.055 31. LP ( 3) O 6 /122. BD*( 1) S 5 - O 6 0.92 0.34 0.016 31. LP ( 3) O 6 /123. BD*( 1) S 5 - O 7 10.36 0.34 0.053 32. LP ( 1) O 7 / 83. RY*( 6) S 5 1.84 1.49 0.047 32. LP ( 1) O 7 / 84. RY*( 7) S 5 0.60 1.49 0.027 32. LP ( 1) O 7 /121. BD*( 1) C 4 - S 5 0.67 0.93 0.024 33. LP ( 2) O 7 / 78. RY*( 1) S 5 0.64 0.82 0.021 33. LP ( 2) O 7 / 79. RY*( 2) S 5 2.81 0.92 0.047 33. LP ( 2) O 7 / 80. RY*( 3) S 5 0.79 0.92 0.025 33. LP ( 2) O 7 / 82. RY*( 5) S 5 2.01 1.03 0.042 33. LP ( 2) O 7 /121. BD*( 1) C 4 - S 5 2.86 0.34 0.028 33. LP ( 2) O 7 /122. BD*( 1) S 5 - O 6 14.33 0.33 0.063 33. LP ( 2) O 7 /124. BD*( 1) S 5 - O 8 4.23 0.33 0.034 34. LP ( 3) O 7 / 78. RY*( 1) S 5 2.45 0.82 0.041 34. LP ( 3) O 7 / 79. RY*( 2) S 5 0.59 0.92 0.021 34. LP ( 3) O 7 / 81. RY*( 4) S 5 2.02 1.04 0.042 34. LP ( 3) O 7 / 82. RY*( 5) S 5 1.51 1.04 0.037 34. LP ( 3) O 7 /119. BD*( 1) F 2 - C 4 1.03 0.29 0.015 34. LP ( 3) O 7 /121. BD*( 1) C 4 - S 5 10.45 0.34 0.055 34. LP ( 3) O 7 /123. BD*( 1) S 5 - O 7 0.92 0.34 0.016 34. LP ( 3) O 7 /124. BD*( 1) S 5 - O 8 10.36 0.34 0.053 35. LP ( 1) O 8 / 83. RY*( 6) S 5 1.82 1.49 0.047 35. LP ( 1) O 8 / 84. RY*( 7) S 5 0.62 1.49 0.027 35. LP ( 1) O 8 /121. BD*( 1) C 4 - S 5 0.67 0.93 0.024 36. LP ( 2) O 8 / 78. RY*( 1) S 5 0.64 0.82 0.021 36. LP ( 2) O 8 / 79. RY*( 2) S 5 2.59 0.92 0.045 36. LP ( 2) O 8 / 80. RY*( 3) S 5 1.01 0.92 0.028 36. LP ( 2) O 8 / 81. RY*( 4) S 5 2.27 1.03 0.045 36. LP ( 2) O 8 /121. BD*( 1) C 4 - S 5 2.86 0.34 0.028 36. LP ( 2) O 8 /122. BD*( 1) S 5 - O 6 4.23 0.33 0.034 36. LP ( 2) O 8 /123. BD*( 1) S 5 - O 7 14.33 0.33 0.063 37. LP ( 3) O 8 / 78. RY*( 1) S 5 2.45 0.82 0.041 37. LP ( 3) O 8 / 79. RY*( 2) S 5 0.99 0.92 0.028 37. LP ( 3) O 8 / 82. RY*( 5) S 5 3.40 1.04 0.055 37. LP ( 3) O 8 /118. BD*( 1) F 1 - C 4 1.03 0.29 0.015 37. LP ( 3) O 8 /121. BD*( 1) C 4 - S 5 10.45 0.34 0.055 37. LP ( 3) O 8 /122. BD*( 1) S 5 - O 6 10.36 0.34 0.053 37. LP ( 3) O 8 /124. BD*( 1) S 5 - O 8 0.92 0.34 0.016 118. BD*( 1) F 1 - C 4 / 38. RY*( 1) F 1 0.69 1.96 0.127 118. BD*( 1) F 1 - C 4 / 74. RY*( 7) C 4 0.64 2.21 0.131 118. BD*( 1) F 1 - C 4 /122. BD*( 1) S 5 - O 6 5.12 0.05 0.036 118. BD*( 1) F 1 - C 4 /124. BD*( 1) S 5 - O 8 6.52 0.05 0.040 119. BD*( 1) F 2 - C 4 / 48. RY*( 1) F 2 0.69 1.96 0.127 119. BD*( 1) F 2 - C 4 / 69. RY*( 2) C 4 0.59 0.71 0.066 119. BD*( 1) F 2 - C 4 / 75. RY*( 8) C 4 0.86 2.21 0.151 119. BD*( 1) F 2 - C 4 /123. BD*( 1) S 5 - O 7 6.52 0.05 0.040 119. BD*( 1) F 2 - C 4 /124. BD*( 1) S 5 - O 8 5.12 0.05 0.036 120. BD*( 1) F 3 - C 4 / 58. RY*( 1) F 3 0.69 1.96 0.127 120. BD*( 1) F 3 - C 4 / 74. RY*( 7) C 4 0.64 2.21 0.131 120. BD*( 1) F 3 - C 4 /122. BD*( 1) S 5 - O 6 6.52 0.05 0.040 120. BD*( 1) F 3 - C 4 /123. BD*( 1) S 5 - O 7 5.12 0.05 0.036 121. BD*( 1) C 4 - S 5 / 73. RY*( 6) C 4 1.70 1.58 0.126 121. BD*( 1) C 4 - S 5 / 78. RY*( 1) S 5 15.49 0.48 0.190 121. BD*( 1) C 4 - S 5 / 85. RY*( 8) S 5 0.96 0.42 0.049 122. BD*( 1) S 5 - O 6 / 78. RY*( 1) S 5 1.20 0.48 0.058 122. BD*( 1) S 5 - O 6 / 79. RY*( 2) S 5 7.60 0.58 0.167 122. BD*( 1) S 5 - O 6 / 81. RY*( 4) S 5 0.58 0.70 0.053 122. BD*( 1) S 5 - O 6 / 84. RY*( 7) S 5 0.95 0.56 0.063 122. BD*( 1) S 5 - O 6 / 88. RY*( 1) O 6 1.01 1.41 0.104 123. BD*( 1) S 5 - O 7 / 78. RY*( 1) S 5 1.20 0.48 0.058 123. BD*( 1) S 5 - O 7 / 79. RY*( 2) S 5 1.87 0.58 0.083 123. BD*( 1) S 5 - O 7 / 80. RY*( 3) S 5 5.73 0.58 0.145 123. BD*( 1) S 5 - O 7 / 83. RY*( 6) S 5 0.71 0.56 0.055 123. BD*( 1) S 5 - O 7 / 98. RY*( 1) O 7 1.01 1.41 0.104 124. BD*( 1) S 5 - O 8 / 78. RY*( 1) S 5 1.20 0.48 0.058 124. BD*( 1) S 5 - O 8 / 79. RY*( 2) S 5 1.93 0.58 0.084 124. BD*( 1) S 5 - O 8 / 80. RY*( 3) S 5 5.67 0.58 0.144 124. BD*( 1) S 5 - O 8 / 83. RY*( 6) S 5 0.71 0.56 0.055 124. BD*( 1) S 5 - O 8 /108. RY*( 1) O 8 1.01 1.41 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CF3O3S) 1. BD ( 1) F 1 - C 4 1.98772 -0.76685 119(g),120(g),124(v),68(g) 2. BD ( 1) F 2 - C 4 1.98772 -0.76685 120(g),118(g),69(g),123(v) 3. BD ( 1) F 3 - C 4 1.98772 -0.76685 118(g),119(g),122(v),68(g) 4. BD ( 1) C 4 - S 5 1.95458 -0.59636 122(g),123(g),124(g),118(g) 119(g),120(g),78(g) 5. BD ( 1) S 5 - O 6 1.96644 -0.53688 123(g),124(g),120(v),121(g) 122(g),118(v),79(g) 6. BD ( 1) S 5 - O 7 1.96644 -0.53688 124(g),122(g),119(v),121(g) 123(g),120(v) 7. BD ( 1) S 5 - O 8 1.96644 -0.53688 122(g),123(g),118(v),121(g) 124(g),119(v) 8. CR ( 1) F 1 1.99995 -24.36095 68(v),69(v) 9. CR ( 1) F 2 1.99995 -24.36095 69(v) 10. CR ( 1) F 3 1.99995 -24.36095 68(v),69(v) 11. CR ( 1) C 4 1.99949 -10.28860 78(v),121(g),118(g),119(g) 120(g) 12. CR ( 1) S 5 2.00000 -87.56732 13. CR ( 2) S 5 1.99899 -9.17476 122(g),123(g),124(g),70(v) 77(v) 14. CR ( 3) S 5 1.99994 -5.91573 15. CR ( 4) S 5 1.99994 -5.91573 16. CR ( 5) S 5 1.99987 -5.91805 17. CR ( 1) O 6 1.99994 -18.80847 79(v) 18. CR ( 1) O 7 1.99994 -18.80847 19. CR ( 1) O 8 1.99994 -18.80847 20. LP ( 1) F 1 1.98882 -1.00870 68(v),70(v),69(v),121(v) 21. LP ( 2) F 1 1.94920 -0.29735 121(v),120(v),119(v),70(v) 124(r),71(v) 22. LP ( 3) F 1 1.93507 -0.29488 119(v),120(v),69(v),72(v) 23. LP ( 1) F 2 1.98882 -1.00870 69(v),70(v),121(v) 24. LP ( 2) F 2 1.94920 -0.29735 121(v),118(v),120(v),72(v) 70(v),123(r) 25. LP ( 3) F 2 1.93508 -0.29488 120(v),118(v),68(v),71(v) 26. LP ( 1) F 3 1.98882 -1.00870 68(v),70(v),69(v),121(v) 27. LP ( 2) F 3 1.94920 -0.29735 121(v),119(v),118(v),70(v) 71(v),122(r) 28. LP ( 3) F 3 1.93507 -0.29488 118(v),119(v),69(v),72(v) 29. LP ( 1) O 6 1.98641 -0.67486 84(v),121(v) 30. LP ( 2) O 6 1.84398 -0.07982 124(v),123(v),80(v),121(v) 82(v),81(v),78(v) 31. LP ( 3) O 6 1.83355 -0.08329 121(v),123(v),81(v),78(v) 80(v),120(r),122(g) 32. LP ( 1) O 7 1.98641 -0.67486 83(v),121(v),84(v) 33. LP ( 2) O 7 1.84398 -0.07982 122(v),124(v),121(v),79(v) 82(v),80(v),78(v) 34. LP ( 3) O 7 1.83355 -0.08329 121(v),124(v),78(v),81(v) 82(v),119(r),123(g),79(v) 35. LP ( 1) O 8 1.98641 -0.67485 83(v),121(v),84(v) 36. LP ( 2) O 8 1.84398 -0.07982 123(v),122(v),121(v),79(v) 81(v),80(v),78(v) 37. LP ( 3) O 8 1.83355 -0.08329 121(v),122(v),82(v),78(v) 79(v),118(r),124(g) 38. RY*( 1) F 1 0.00190 2.16247 39. RY*( 2) F 1 0.00058 1.56823 40. RY*( 3) F 1 0.00034 1.72567 41. RY*( 4) F 1 0.00018 2.08554 42. RY*( 5) F 1 0.00007 2.14201 43. RY*( 6) F 1 0.00004 2.43166 44. RY*( 7) F 1 0.00001 2.41838 45. RY*( 8) F 1 0.00001 2.07211 46. RY*( 9) F 1 0.00001 2.69404 47. RY*( 10) F 1 0.00001 1.97186 48. RY*( 1) F 2 0.00190 2.16246 49. RY*( 2) F 2 0.00058 1.56823 50. RY*( 3) F 2 0.00034 1.72566 51. RY*( 4) F 2 0.00018 2.08554 52. RY*( 5) F 2 0.00007 2.14200 53. RY*( 6) F 2 0.00004 2.43169 54. RY*( 7) F 2 0.00001 2.01088 55. RY*( 8) F 2 0.00001 2.49057 56. RY*( 9) F 2 0.00001 2.57636 57. RY*( 10) F 2 0.00001 2.07854 58. RY*( 1) F 3 0.00190 2.16247 59. RY*( 2) F 3 0.00058 1.56823 60. RY*( 3) F 3 0.00034 1.72567 61. RY*( 4) F 3 0.00018 2.08554 62. RY*( 5) F 3 0.00007 2.14202 63. RY*( 6) F 3 0.00004 2.43166 64. RY*( 7) F 3 0.00001 2.19908 65. RY*( 8) F 3 0.00001 2.02998 66. RY*( 9) F 3 0.00001 2.98028 67. RY*( 10) F 3 0.00001 1.94703 68. RY*( 1) C 4 0.02054 0.91213 69. RY*( 2) C 4 0.02054 0.91213 70. RY*( 3) C 4 0.01203 0.85020 71. RY*( 4) C 4 0.00242 2.04599 72. RY*( 5) C 4 0.00242 2.04599 73. RY*( 6) C 4 0.00226 1.83531 74. RY*( 7) C 4 0.00125 2.41121 75. RY*( 8) C 4 0.00125 2.41121 76. RY*( 9) C 4 0.00040 4.06819 77. RY*( 10) C 4 0.00019 1.72183 78. RY*( 1) S 5 0.06352 0.73814 79. RY*( 2) S 5 0.04725 0.83546 80. RY*( 3) S 5 0.04725 0.83546 81. RY*( 4) S 5 0.01859 0.95242 82. RY*( 5) S 5 0.01859 0.95242 83. RY*( 6) S 5 0.00503 0.81411 84. RY*( 7) S 5 0.00503 0.81411 85. RY*( 8) S 5 0.00128 0.67934 86. RY*( 9) S 5 0.00107 0.95525 87. RY*( 10) S 5 0.00001 3.99075 88. RY*( 1) O 6 0.00336 1.66579 89. RY*( 2) O 6 0.00050 1.28123 90. RY*( 3) O 6 0.00046 1.27869 91. RY*( 4) O 6 0.00005 2.11060 92. RY*( 5) O 6 0.00004 2.69301 93. RY*( 6) O 6 0.00004 2.21303 94. RY*( 7) O 6 0.00002 1.21129 95. RY*( 8) O 6 0.00001 2.03368 96. RY*( 9) O 6 0.00000 3.15368 97. RY*( 10) O 6 0.00000 2.38849 98. RY*( 1) O 7 0.00336 1.66579 99. RY*( 2) O 7 0.00050 1.28124 100. RY*( 3) O 7 0.00046 1.27869 101. RY*( 4) O 7 0.00004 2.59593 102. RY*( 5) O 7 0.00005 2.20828 103. RY*( 6) O 7 0.00004 2.21244 104. RY*( 7) O 7 0.00002 1.21130 105. RY*( 8) O 7 0.00000 2.24704 106. RY*( 9) O 7 0.00000 3.20361 107. RY*( 10) O 7 0.00001 2.12520 108. RY*( 1) O 8 0.00336 1.66579 109. RY*( 2) O 8 0.00050 1.28123 110. RY*( 3) O 8 0.00046 1.27869 111. RY*( 4) O 8 0.00004 2.61166 112. RY*( 5) O 8 0.00005 2.19076 113. RY*( 6) O 8 0.00004 2.21424 114. RY*( 7) O 8 0.00002 1.21129 115. RY*( 8) O 8 0.00000 2.27157 116. RY*( 9) O 8 0.00000 3.21275 117. RY*( 10) O 8 0.00000 2.09154 118. BD*( 1) F 1 - C 4 0.13137 0.20205 120(g),119(g),124(v),122(v) 38(g),74(g) 119. BD*( 1) F 2 - C 4 0.13137 0.20205 120(g),118(g),123(v),124(v) 75(g),48(g),69(g) 120. BD*( 1) F 3 - C 4 0.13137 0.20205 118(g),119(g),122(v),123(v) 58(g),74(g) 121. BD*( 1) C 4 - S 5 0.26632 0.25641 124(g),122(g),123(g),78(g) 73(g),85(g) 122. BD*( 1) S 5 - O 6 0.20654 0.25451 124(g),123(g),121(g),79(g) 120(v),118(v),88(g),84(g) 78(g),81(g) 123. BD*( 1) S 5 - O 7 0.20654 0.25451 122(g),124(g),121(g),80(g) 119(v),120(v),79(g),98(g) 78(g),83(g) 124. BD*( 1) S 5 - O 8 0.20654 0.25451 122(g),123(g),121(g),80(g) 118(v),119(v),79(g),108(g) 78(g),83(g) ------------------------------- Total Lewis 72.42608 ( 97.8731%) Valence non-Lewis 1.28006 ( 1.7298%) Rydberg non-Lewis 0.29385 ( 0.3971%) ------------------------------- Total unit 1 74.00000 (100.0000%) Charge unit 1 -1.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.025836163 -0.066860708 0.030170847 2 9 -0.012044284 0.001313744 -0.076710734 3 9 0.026591766 0.065548164 0.032300290 4 6 -0.068744932 -0.000018618 0.024230702 5 16 0.190666430 0.000007759 -0.067336290 6 8 -0.053693680 -0.094436547 0.020171924 7 8 -0.027046360 0.048195737 0.095742162 8 8 -0.081565103 0.046250468 -0.058568902 ------------------------------------------------------------------- Cartesian Forces: Max 0.190666430 RMS 0.064864821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108218333 RMS 0.047434786 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00635 0.09110 0.09110 0.09110 0.09110 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.27758 0.36964 0.36964 0.36964 Eigenvalues --- 0.39757 0.39757 0.39757 RFO step: Lambda=-1.28968022D-01 EMin= 6.34863134D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.580 Iteration 1 RMS(Cart)= 0.05632632 RMS(Int)= 0.00192046 Iteration 2 RMS(Cart)= 0.00186951 RMS(Int)= 0.00082738 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00082738 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082738 ClnCor: largest displacement from symmetrization is 7.26D-04 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75900 -0.07683 0.00000 -0.08931 -0.08934 2.66966 R2 2.75900 -0.07671 0.00000 -0.08916 -0.08934 2.66966 R3 2.75900 -0.07682 0.00000 -0.08930 -0.08934 2.66966 R4 3.36371 0.03007 0.00000 0.04287 0.04287 3.40658 R5 3.15584 -0.10815 0.00000 -0.11905 -0.11897 3.03688 R6 3.15584 -0.10820 0.00000 -0.11910 -0.11897 3.03688 R7 3.15584 -0.10822 0.00000 -0.11912 -0.11897 3.03688 A1 1.91063 -0.01657 0.00000 -0.02533 -0.02562 1.88501 A2 1.91063 -0.01657 0.00000 -0.02537 -0.02562 1.88501 A3 1.91063 0.01654 0.00000 0.02529 0.02497 1.93561 A4 1.91063 -0.01656 0.00000 -0.02531 -0.02562 1.88501 A5 1.91063 0.01664 0.00000 0.02547 0.02497 1.93561 A6 1.91063 0.01652 0.00000 0.02525 0.02497 1.93561 A7 1.91063 -0.03562 0.00000 -0.05447 -0.05613 1.85450 A8 1.91063 -0.03579 0.00000 -0.05476 -0.05613 1.85450 A9 1.91063 -0.03562 0.00000 -0.05447 -0.05613 1.85450 A10 1.91063 0.03569 0.00000 0.05457 0.05263 1.96326 A11 1.91063 0.03566 0.00000 0.05457 0.05263 1.96326 A12 1.91063 0.03568 0.00000 0.05454 0.05263 1.96326 D1 0.52341 0.00112 0.00000 0.00480 0.00484 0.52825 D2 -1.57099 0.00114 0.00000 0.00484 0.00484 -1.56615 D3 2.61780 0.00117 0.00000 0.00493 0.00484 2.62264 D4 -1.57099 0.00110 0.00000 0.00474 0.00484 -1.56615 D5 2.61780 0.00111 0.00000 0.00478 0.00484 2.62264 D6 0.52341 0.00115 0.00000 0.00487 0.00484 0.52825 D7 2.61780 0.00108 0.00000 0.00468 0.00484 2.62264 D8 0.52341 0.00109 0.00000 0.00473 0.00484 0.52825 D9 -1.57099 0.00113 0.00000 0.00481 0.00484 -1.56615 Item Value Threshold Converged? Maximum Force 0.108218 0.000450 NO RMS Force 0.047435 0.000300 NO Maximum Displacement 0.112414 0.001800 NO RMS Displacement 0.057004 0.001200 NO Predicted change in Energy=-5.886405D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 3.297055 -0.058909 -0.468903 2 9 0 3.957993 -1.196312 1.400513 3 9 0 3.299184 -2.344778 -0.462880 4 6 0 3.993273 -1.200000 -0.011764 5 16 0 5.692861 -1.200000 -0.612659 6 8 0 6.117925 0.342801 -0.759910 7 8 0 5.671128 -1.968925 -2.023644 8 8 0 6.561864 -1.973875 0.495740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 F 2.285878 0.000000 3 F 2.285878 2.285878 0.000000 4 C 1.412722 1.412722 1.412722 0.000000 5 S 2.657563 2.657563 2.657563 1.802685 0.000000 6 O 2.864152 3.420761 3.905971 2.730220 1.607046 7 O 3.420761 3.905971 2.864152 2.730220 1.607046 8 O 3.905971 2.864152 3.420761 2.730220 1.607046 6 7 8 6 O 0.000000 7 O 2.672214 0.000000 8 O 2.672214 2.672214 0.000000 Stoichiometry CF3O3S(1-) Framework group C3[C3(CS),X(F3O3)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.665180 1.139860 -1.453267 2 9 0 -1.319738 0.006133 -1.453267 3 9 0 0.654558 -1.145993 -1.453267 4 6 0 0.000000 0.000000 -0.949246 5 16 0 -0.000000 -0.000000 0.853439 6 8 0 -0.000000 1.542804 1.303277 7 8 0 1.336107 -0.771402 1.303277 8 8 0 -1.336107 -0.771402 1.303277 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3672642 1.4751710 1.4751710 Standard basis: 6-31G(d,p) (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 248 primitive gaussians, 124 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 526.1005723577 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 2.87D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "OTf_B3LYP_631Gdp_fopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707820 -0.000000 -0.000000 -0.706393 Ang= -89.88 deg. Initial guess orbital symmetries: Occupied (A) (?A) (?A) (?A) (?A) (?A) (?A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) Virtual (E) (E) (E) (E) (E) (E) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=45256626. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -961.442060928 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0069 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.019805639 -0.044269275 0.018569853 2 9 -0.005103457 0.001208645 -0.051524735 3 9 0.020491696 0.043050569 0.020542751 4 6 -0.056927742 -0.000055083 0.020058437 5 16 0.131695873 0.000101452 -0.046456393 6 8 -0.036258404 -0.082317308 0.013807273 7 8 -0.013097188 0.041960387 0.079753614 8 8 -0.060606417 0.040320614 -0.054750800 ------------------------------------------------------------------- Cartesian Forces: Max 0.131695873 RMS 0.048343564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089958187 RMS 0.036032718 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.61D-02 DEPred=-5.89D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0028D-01 Trust test= 1.12D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.08700 0.08700 0.10024 0.10024 Eigenvalues --- 0.18806 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25409 0.27466 0.28361 0.36964 0.36964 Eigenvalues --- 0.39757 0.39757 0.40972 RFO step: Lambda=-1.37603569D-02 EMin= 6.34843121D-03 Quartic linear search produced a step of 1.59626. Iteration 1 RMS(Cart)= 0.07908483 RMS(Int)= 0.03012297 Iteration 2 RMS(Cart)= 0.02995680 RMS(Int)= 0.00256561 Iteration 3 RMS(Cart)= 0.00007966 RMS(Int)= 0.00256522 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00256522 ClnCor: largest displacement from symmetrization is 7.13D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66966 -0.05153 -0.14261 0.01380 -0.12916 2.54050 R2 2.66966 -0.05137 -0.14261 0.01437 -0.12916 2.54050 R3 2.66966 -0.05151 -0.14261 0.01391 -0.12916 2.54050 R4 3.40658 0.02304 0.06843 0.00983 0.07826 3.48484 R5 3.03688 -0.08988 -0.18990 -0.09619 -0.28470 2.75218 R6 3.03688 -0.08992 -0.18990 -0.09629 -0.28470 2.75218 R7 3.03688 -0.08996 -0.18990 -0.09644 -0.28470 2.75218 A1 1.88501 -0.00845 -0.04090 0.04090 -0.00098 1.88403 A2 1.88501 -0.00846 -0.04090 0.04022 -0.00098 1.88403 A3 1.93561 0.00801 0.03987 -0.03885 0.00093 1.93654 A4 1.88501 -0.00845 -0.04090 0.04067 -0.00098 1.88403 A5 1.93561 0.00814 0.03987 -0.03795 0.00093 1.93654 A6 1.93561 0.00798 0.03987 -0.03904 0.00093 1.93654 A7 1.85450 -0.02441 -0.08960 0.03644 -0.05824 1.79626 A8 1.85450 -0.02481 -0.08960 0.03320 -0.05824 1.79626 A9 1.85450 -0.02460 -0.08960 0.03443 -0.05824 1.79626 A10 1.96326 0.02147 0.08401 -0.03037 0.04653 2.00979 A11 1.96326 0.02145 0.08401 -0.02989 0.04653 2.00979 A12 1.96326 0.02149 0.08401 -0.03055 0.04653 2.00979 D1 0.52825 0.00111 0.00773 -0.01422 -0.00629 0.52196 D2 -1.56615 0.00111 0.00773 -0.01423 -0.00629 -1.57244 D3 2.62264 0.00119 0.00773 -0.01302 -0.00629 2.61635 D4 -1.56615 0.00106 0.00773 -0.01488 -0.00629 -1.57244 D5 2.62264 0.00107 0.00773 -0.01489 -0.00629 2.61635 D6 0.52825 0.00115 0.00773 -0.01369 -0.00629 0.52196 D7 2.62264 0.00104 0.00773 -0.01513 -0.00629 2.61635 D8 0.52825 0.00105 0.00773 -0.01514 -0.00629 0.52196 D9 -1.56615 0.00112 0.00773 -0.01393 -0.00629 -1.57244 Item Value Threshold Converged? Maximum Force 0.089958 0.000450 NO RMS Force 0.036033 0.000300 NO Maximum Displacement 0.235038 0.001800 NO RMS Displacement 0.100798 0.001200 NO Predicted change in Energy=-7.568551D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 3.347762 -0.112385 -0.448690 2 9 0 3.975284 -1.200716 1.326209 3 9 0 3.347349 -2.286899 -0.449859 4 6 0 4.010103 -1.200000 -0.017714 5 16 0 5.748737 -1.200000 -0.632414 6 8 0 6.055203 0.219526 -0.742377 7 8 0 5.646180 -1.911078 -1.899267 8 8 0 6.465744 -1.908448 0.418809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 F 2.174515 0.000000 3 F 2.174515 2.174515 0.000000 4 C 1.344374 1.344374 1.344374 0.000000 5 S 2.642223 2.642223 2.642223 1.844100 0.000000 6 O 2.743474 3.259171 3.701379 2.592802 1.456388 7 O 3.259171 3.701379 2.743474 2.592802 1.456388 8 O 3.701379 2.743474 3.259171 2.592802 1.456388 6 7 8 6 O 0.000000 7 O 2.458693 0.000000 8 O 2.458693 2.458693 0.000000 Stoichiometry CF3O3S(1-) Framework group C3[C3(CS),X(F3O3)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.625944 1.088286 -1.420481 2 9 0 -1.255455 -0.002059 -1.420481 3 9 0 0.629511 -1.086226 -1.420481 4 6 0 -0.000000 0.000000 -0.939679 5 16 0 0.000000 0.000000 0.904421 6 8 0 0.000000 1.419527 1.230014 7 8 0 1.229346 -0.709763 1.230014 8 8 0 -1.229346 -0.709763 1.230014 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7094264 1.5918043 1.5918043 Standard basis: 6-31G(d,p) (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 248 primitive gaussians, 124 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 554.8242552951 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 2.38D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "OTf_B3LYP_631Gdp_fopt.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001445 Ang= -0.17 deg. Initial guess orbital symmetries: Occupied (A) (?A) (?A) (?A) (?A) (?A) (?A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) Virtual (E) (E) (E) (E) (E) (E) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=45256626. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -961.492644068 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.007914731 0.002221296 -0.000131376 2 9 -0.005937111 0.001260003 0.005674198 3 9 -0.007195759 -0.003478039 0.001905782 4 6 0.006572133 -0.000084330 -0.002342722 5 16 -0.000962167 0.000209280 0.000374811 6 8 0.005577061 0.028962031 -0.000880030 7 8 -0.003410164 -0.013674974 -0.025919905 8 8 0.013270738 -0.015415267 0.021319241 ------------------------------------------------------------------- Cartesian Forces: Max 0.028962031 RMS 0.010922721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029473809 RMS 0.010807571 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.06D-02 DEPred=-7.57D-02 R= 6.68D-01 TightC=F SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6874D+00 Trust test= 6.68D-01 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.08685 0.08685 0.10923 0.10923 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25180 Eigenvalues --- 0.26919 0.27725 0.36964 0.36964 0.39757 Eigenvalues --- 0.39757 0.40741 0.43200 RFO step: Lambda=-3.99534858D-03 EMin= 6.34703082D-03 Quartic linear search produced a step of -0.13556. Iteration 1 RMS(Cart)= 0.05657989 RMS(Int)= 0.00123247 Iteration 2 RMS(Cart)= 0.00125079 RMS(Int)= 0.00015256 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00015256 ClnCor: largest displacement from symmetrization is 3.99D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54050 0.00573 0.01751 -0.00966 0.00768 2.54818 R2 2.54050 0.00583 0.01751 -0.00936 0.00768 2.54818 R3 2.54050 0.00575 0.01751 -0.00961 0.00768 2.54818 R4 3.48484 0.01535 -0.01061 0.06427 0.05366 3.53850 R5 2.75218 0.02947 0.03859 0.01373 0.05328 2.80546 R6 2.75218 0.02947 0.03859 0.01370 0.05328 2.80546 R7 2.75218 0.02941 0.03859 0.01357 0.05328 2.80546 A1 1.88403 -0.00731 0.00013 -0.02574 -0.02621 1.85782 A2 1.88403 -0.00731 0.00013 -0.02604 -0.02621 1.85782 A3 1.93654 0.00693 -0.00013 0.02446 0.02434 1.96088 A4 1.88403 -0.00730 0.00013 -0.02576 -0.02621 1.85782 A5 1.93654 0.00698 -0.00013 0.02486 0.02434 1.96088 A6 1.93654 0.00690 -0.00013 0.02430 0.02434 1.96088 A7 1.79626 -0.00186 0.00790 -0.02146 -0.01377 1.78249 A8 1.79626 -0.00221 0.00790 -0.02326 -0.01377 1.78249 A9 1.79626 -0.00219 0.00790 -0.02300 -0.01377 1.78249 A10 2.00979 0.00152 -0.00631 0.01649 0.00968 2.01948 A11 2.00979 0.00151 -0.00631 0.01656 0.00968 2.01948 A12 2.00979 0.00149 -0.00631 0.01585 0.00968 2.01948 D1 0.52196 0.00099 0.00085 0.08052 0.08135 0.60331 D2 -1.57244 0.00094 0.00085 0.08014 0.08135 -1.49108 D3 2.61635 0.00104 0.00085 0.08107 0.08135 2.69771 D4 -1.57244 0.00096 0.00085 0.08022 0.08135 -1.49108 D5 2.61635 0.00091 0.00085 0.07984 0.08135 2.69771 D6 0.52196 0.00102 0.00085 0.08077 0.08135 0.60331 D7 2.61635 0.00095 0.00085 0.08006 0.08135 2.69771 D8 0.52196 0.00090 0.00085 0.07968 0.08135 0.60331 D9 -1.57244 0.00101 0.00085 0.08061 0.08135 -1.49108 Item Value Threshold Converged? Maximum Force 0.029474 0.000450 NO RMS Force 0.010808 0.000300 NO Maximum Displacement 0.115741 0.001800 NO RMS Displacement 0.056895 0.001200 NO Predicted change in Energy=-4.452999D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 3.305661 -0.149592 -0.481753 2 9 0 3.945045 -1.142963 1.326697 3 9 0 3.338592 -2.307445 -0.388612 4 6 0 4.013201 -1.200000 -0.018809 5 16 0 5.778607 -1.200000 -0.642974 6 8 0 6.089131 0.250606 -0.700484 7 8 0 5.645734 -1.882619 -1.954602 8 8 0 6.483241 -1.967987 0.414227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 F 2.160113 0.000000 3 F 2.160113 2.160113 0.000000 4 C 1.348439 1.348439 1.348439 0.000000 5 S 2.691618 2.691618 2.691618 1.872495 0.000000 6 O 2.820586 3.263220 3.769132 2.622675 1.484584 7 O 3.263220 3.769132 2.820586 2.622675 1.484584 8 O 3.769132 2.820586 3.263220 2.622675 1.484584 6 7 8 6 O 0.000000 7 O 2.513973 0.000000 8 O 2.513973 2.513973 0.000000 Stoichiometry CF3O3S(1-) Framework group C3[C3(CS),X(F3O3)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.707596 1.026972 -1.451688 2 9 0 -1.243182 0.099310 -1.451688 3 9 0 0.535586 -1.126282 -1.451688 4 6 0 0.000000 0.000000 -0.938928 5 16 0 -0.000000 -0.000000 0.933567 6 8 0 0.000000 1.451443 1.245503 7 8 0 1.256986 -0.725721 1.245503 8 8 0 -1.256986 -0.725721 1.245503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6635757 1.5420474 1.5420474 Standard basis: 6-31G(d,p) (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 248 primitive gaussians, 124 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 547.3897687696 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 2.39D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "OTf_B3LYP_631Gdp_fopt.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999824 -0.000000 -0.000000 0.018746 Ang= 2.15 deg. Initial guess orbital symmetries: Occupied (A) (?A) (?A) (?A) (?A) (?A) (?A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) Virtual (E) (E) (E) (E) (E) (E) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=45256626. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -961.496059908 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000256875 0.003218282 -0.003385129 2 9 0.002264007 0.001131601 0.003903285 3 9 0.000419255 -0.004434726 -0.001348038 4 6 -0.004359804 0.000006394 0.001492222 5 16 0.000383381 0.000136645 -0.000065794 6 8 0.000848520 -0.004482960 0.000440669 7 8 0.001630302 0.002803342 0.003185911 8 8 -0.000928786 0.001621421 -0.004223125 ------------------------------------------------------------------- Cartesian Forces: Max 0.004482960 RMS 0.002496605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004288172 RMS 0.002656098 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -3.42D-03 DEPred=-4.45D-03 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 1.4270D+00 8.2611D-01 Trust test= 7.67D-01 RLast= 2.75D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00580 0.08289 0.08289 0.11122 0.11122 Eigenvalues --- 0.23701 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25328 0.29403 0.36964 0.36964 0.39757 Eigenvalues --- 0.39757 0.43571 0.59870 RFO step: Lambda=-1.01906857D-03 EMin= 5.80180850D-03 Quartic linear search produced a step of -0.07186. Iteration 1 RMS(Cart)= 0.06045214 RMS(Int)= 0.00154921 Iteration 2 RMS(Cart)= 0.00160093 RMS(Int)= 0.00001280 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00001279 ClnCor: largest displacement from symmetrization is 4.22D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54818 0.00380 -0.00055 0.00834 0.00789 2.55607 R2 2.54818 0.00383 -0.00055 0.00842 0.00789 2.55607 R3 2.54818 0.00381 -0.00055 0.00835 0.00789 2.55607 R4 3.53850 0.00204 -0.00386 0.01682 0.01297 3.55147 R5 2.80546 -0.00422 -0.00383 -0.00094 -0.00390 2.80156 R6 2.80546 -0.00425 -0.00383 -0.00103 -0.00390 2.80156 R7 2.80546 -0.00429 -0.00383 -0.00112 -0.00390 2.80156 A1 1.85782 0.00320 0.00188 0.00565 0.00705 1.86488 A2 1.85782 0.00318 0.00188 0.00528 0.00705 1.86488 A3 1.96088 -0.00291 -0.00175 -0.00481 -0.00645 1.95443 A4 1.85782 0.00310 0.00188 0.00487 0.00705 1.86488 A5 1.96088 -0.00283 -0.00175 -0.00461 -0.00645 1.95443 A6 1.96088 -0.00288 -0.00175 -0.00495 -0.00645 1.95443 A7 1.78249 0.00307 0.00099 0.00690 0.00759 1.79008 A8 1.78249 0.00263 0.00099 0.00503 0.00759 1.79008 A9 1.78249 0.00279 0.00099 0.00567 0.00759 1.79008 A10 2.01948 -0.00192 -0.00070 -0.00385 -0.00528 2.01420 A11 2.01948 -0.00196 -0.00070 -0.00388 -0.00528 2.01420 A12 2.01948 -0.00193 -0.00070 -0.00431 -0.00528 2.01420 D1 0.60331 0.00079 -0.00585 0.10846 0.10272 0.70603 D2 -1.49108 0.00077 -0.00585 0.10821 0.10272 -1.38836 D3 2.69771 0.00085 -0.00585 0.10892 0.10272 2.80043 D4 -1.49108 0.00074 -0.00585 0.10785 0.10272 -1.38836 D5 2.69771 0.00071 -0.00585 0.10760 0.10272 2.80043 D6 0.60331 0.00079 -0.00585 0.10831 0.10272 0.70603 D7 2.69771 0.00078 -0.00585 0.10835 0.10272 2.80043 D8 0.60331 0.00076 -0.00585 0.10809 0.10272 0.70603 D9 -1.49108 0.00084 -0.00585 0.10881 0.10272 -1.38836 Item Value Threshold Converged? Maximum Force 0.004288 0.000450 NO RMS Force 0.002656 0.000300 NO Maximum Displacement 0.139941 0.001800 NO RMS Displacement 0.060709 0.001200 NO Predicted change in Energy=-6.242530D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 3.281257 -0.185245 -0.541988 2 9 0 3.942811 -1.068909 1.329169 3 9 0 3.356942 -2.345845 -0.327918 4 6 0 4.004320 -1.200000 -0.015669 5 16 0 5.776194 -1.200000 -0.642121 6 8 0 6.117704 0.242650 -0.643686 7 8 0 5.645066 -1.824017 -1.980508 8 8 0 6.477981 -2.018633 0.375329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 F 2.172498 0.000000 3 F 2.172498 2.172498 0.000000 4 C 1.352612 1.352612 1.352612 0.000000 5 S 2.695266 2.695266 2.695266 1.879356 0.000000 6 O 2.870343 3.215976 3.797607 2.634775 1.482522 7 O 3.215976 3.797607 2.870343 2.634775 1.482522 8 O 3.797607 2.870343 3.215976 2.634775 1.482522 6 7 8 6 O 0.000000 7 O 2.506311 0.000000 8 O 2.506311 2.506311 0.000000 Stoichiometry CF3O3S(1-) Framework group C3[C3(CS),X(F3O3)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.813809 0.954444 -1.454831 2 9 0 -1.233477 0.227558 -1.454831 3 9 0 0.419668 -1.182002 -1.454831 4 6 0 -0.000000 0.000000 -0.948561 5 16 0 0.000000 -0.000000 0.930795 6 8 0 -0.000000 1.447019 1.253296 7 8 0 1.253155 -0.723510 1.253296 8 8 0 -1.253155 -0.723510 1.253296 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6579145 1.5340456 1.5340456 Standard basis: 6-31G(d,p) (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 248 primitive gaussians, 124 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 546.4054950241 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 2.50D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "OTf_B3LYP_631Gdp_fopt.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999726 0.000000 0.000000 0.023411 Ang= 2.68 deg. Initial guess orbital symmetries: Occupied (A) (?A) (?A) (?A) (?A) (?A) (?A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) Virtual (E) (E) (E) (E) (E) (E) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=45256626. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -961.496897295 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000646482 -0.000986103 -0.000508121 2 9 0.000523148 0.000725663 -0.001011263 3 9 0.001031348 0.000233519 0.000685947 4 6 -0.000567575 0.000008295 0.000240587 5 16 0.001867177 -0.000018932 -0.000631984 6 8 -0.000911852 -0.001852715 0.000943581 7 8 -0.000777502 0.001412041 0.001692444 8 8 -0.001811227 0.000478231 -0.001411192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001867177 RMS 0.001029648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002088222 RMS 0.001104943 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -8.37D-04 DEPred=-6.24D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 1.4270D+00 9.2899D-01 Trust test= 1.34D+00 RLast= 3.10D-01 DXMaxT set to 9.29D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.08393 0.08394 0.11013 0.11014 Eigenvalues --- 0.24279 0.24998 0.25000 0.25000 0.25001 Eigenvalues --- 0.25166 0.31573 0.36964 0.36964 0.39757 Eigenvalues --- 0.39757 0.58135 0.63836 RFO step: Lambda=-7.15225940D-04 EMin= 2.11293939D-03 Quartic linear search produced a step of 0.76607. Iteration 1 RMS(Cart)= 0.11735728 RMS(Int)= 0.00584743 Iteration 2 RMS(Cart)= 0.00607642 RMS(Int)= 0.00002877 Iteration 3 RMS(Cart)= 0.00001215 RMS(Int)= 0.00002746 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002746 ClnCor: largest displacement from symmetrization is 1.09D-03 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55607 -0.00089 0.00604 -0.00235 0.00368 2.55974 R2 2.55607 -0.00096 0.00604 -0.00275 0.00368 2.55974 R3 2.55607 -0.00084 0.00604 -0.00216 0.00368 2.55974 R4 3.55147 -0.00174 0.00993 -0.00296 0.00697 3.55844 R5 2.80156 -0.00201 -0.00299 -0.00027 -0.00335 2.79821 R6 2.80156 -0.00206 -0.00299 -0.00043 -0.00335 2.79821 R7 2.80156 -0.00209 -0.00299 -0.00049 -0.00335 2.79821 A1 1.86488 0.00063 0.00540 0.00040 0.00587 1.87074 A2 1.86488 0.00061 0.00540 0.00058 0.00587 1.87074 A3 1.95443 -0.00056 -0.00494 -0.00042 -0.00542 1.94901 A4 1.86488 0.00061 0.00540 0.00077 0.00587 1.87074 A5 1.95443 -0.00059 -0.00494 -0.00089 -0.00542 1.94901 A6 1.95443 -0.00055 -0.00494 -0.00029 -0.00542 1.94901 A7 1.79008 -0.00140 0.00582 -0.01023 -0.00450 1.78559 A8 1.79008 -0.00163 0.00582 -0.01055 -0.00450 1.78559 A9 1.79008 -0.00151 0.00582 -0.01020 -0.00450 1.78559 A10 2.01420 0.00108 -0.00404 0.00740 0.00314 2.01734 A11 2.01420 0.00102 -0.00404 0.00688 0.00314 2.01734 A12 2.01420 0.00110 -0.00404 0.00757 0.00314 2.01734 D1 0.70603 0.00064 0.07869 0.12158 0.20049 0.90652 D2 -1.38836 0.00063 0.07869 0.12150 0.20049 -1.18788 D3 2.80043 0.00064 0.07869 0.12122 0.20049 3.00091 D4 -1.38836 0.00064 0.07869 0.12199 0.20049 -1.18788 D5 2.80043 0.00063 0.07869 0.12191 0.20049 3.00091 D6 0.70603 0.00064 0.07869 0.12163 0.20049 0.90652 D7 2.80043 0.00065 0.07869 0.12182 0.20049 3.00091 D8 0.70603 0.00063 0.07869 0.12174 0.20049 0.90652 D9 -1.38836 0.00065 0.07869 0.12146 0.20049 -1.18788 Item Value Threshold Converged? Maximum Force 0.002088 0.000450 NO RMS Force 0.001105 0.000300 NO Maximum Displacement 0.268569 0.001800 NO RMS Displacement 0.117708 0.001200 NO Predicted change in Energy=-7.889441D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 3.247598 -0.272417 -0.650768 2 9 0 3.940877 -0.926789 1.310120 3 9 0 3.405337 -2.400794 -0.204616 4 6 0 4.002851 -1.200000 -0.015150 5 16 0 5.778204 -1.200000 -0.642832 6 8 0 6.154568 0.227279 -0.525155 7 8 0 5.624347 -1.708910 -2.024846 8 8 0 6.448387 -2.118370 0.305891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 F 2.180349 0.000000 3 F 2.180349 2.180349 0.000000 4 C 1.354558 1.354558 1.354558 0.000000 5 S 2.695262 2.695262 2.695262 1.883047 0.000000 6 O 2.952278 3.098473 3.816777 2.631942 1.480751 7 O 3.098473 3.816777 2.952278 2.631942 1.480751 8 O 3.816777 2.952278 3.098473 2.631942 1.480751 6 7 8 6 O 0.000000 7 O 2.505801 0.000000 8 O 2.505801 2.505801 0.000000 Stoichiometry CF3O3S(1-) Framework group C3[C3(CS),X(F3O3)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.991150 0.776055 -1.450755 2 9 0 -1.167659 0.470334 -1.450755 3 9 0 0.176508 -1.246389 -1.450755 4 6 0 0.000000 0.000000 -0.950569 5 16 0 -0.000000 -0.000000 0.932477 6 8 0 -0.000000 1.446725 1.248091 7 8 0 1.252900 -0.723362 1.248091 8 8 0 -1.252900 -0.723362 1.248091 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6494369 1.5380084 1.5380084 Standard basis: 6-31G(d,p) (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 248 primitive gaussians, 124 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 546.3432269000 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 2.60D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "OTf_B3LYP_631Gdp_fopt.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998942 0.000000 0.000000 0.045984 Ang= 5.27 deg. Initial guess orbital symmetries: Occupied (A) (?A) (?A) (?A) (?A) (?A) (?A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) Virtual (E) (E) (E) (E) (E) (E) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=45256626. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -961.497701922 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000434824 -0.002549293 0.001814352 2 9 -0.001292858 -0.000359097 -0.002821798 3 9 0.000249742 0.002909203 0.001280798 4 6 0.004545463 -0.000026882 -0.001654047 5 16 -0.004946420 0.000010013 0.001674912 6 8 0.000482316 -0.000164062 0.000130740 7 8 0.000351487 0.000324039 -0.000037390 8 8 0.000175447 -0.000143921 -0.000387568 ------------------------------------------------------------------- Cartesian Forces: Max 0.004946420 RMS 0.001840377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004172231 RMS 0.001478511 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.05D-04 DEPred=-7.89D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.02D-01 DXNew= 1.5624D+00 1.8054D+00 Trust test= 1.02D+00 RLast= 6.02D-01 DXMaxT set to 1.56D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.08481 0.08482 0.11077 0.11078 Eigenvalues --- 0.24174 0.24997 0.25000 0.25000 0.25001 Eigenvalues --- 0.29619 0.33378 0.36964 0.36975 0.39757 Eigenvalues --- 0.39758 0.58896 0.63040 RFO step: Lambda=-3.42646913D-04 EMin= 1.73794242D-03 Quartic linear search produced a step of 0.34512. Iteration 1 RMS(Cart)= 0.07559045 RMS(Int)= 0.00241519 Iteration 2 RMS(Cart)= 0.00250893 RMS(Int)= 0.00001682 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00001677 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001677 ClnCor: largest displacement from symmetrization is 3.39D-03 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55974 -0.00284 0.00127 -0.00632 -0.00504 2.55471 R2 2.55974 -0.00277 0.00127 -0.00594 -0.00504 2.55471 R3 2.55974 -0.00287 0.00127 -0.00646 -0.00504 2.55471 R4 3.55844 -0.00417 0.00241 -0.01532 -0.01292 3.54553 R5 2.79821 -0.00002 -0.00115 -0.00016 -0.00079 2.79743 R6 2.79821 -0.00011 -0.00115 -0.00039 -0.00079 2.79743 R7 2.79821 -0.00009 -0.00115 -0.00030 -0.00079 2.79743 A1 1.87074 -0.00174 0.00202 -0.00639 -0.00474 1.86601 A2 1.87074 -0.00171 0.00202 -0.00655 -0.00474 1.86601 A3 1.94901 0.00159 -0.00187 0.00611 0.00438 1.95339 A4 1.87074 -0.00176 0.00202 -0.00697 -0.00474 1.86601 A5 1.94901 0.00168 -0.00187 0.00663 0.00438 1.95339 A6 1.94901 0.00157 -0.00187 0.00575 0.00438 1.95339 A7 1.78559 0.00084 -0.00155 0.00818 0.00649 1.79207 A8 1.78559 0.00069 -0.00155 0.00742 0.00649 1.79207 A9 1.78559 0.00059 -0.00155 0.00676 0.00649 1.79207 A10 2.01734 -0.00050 0.00108 -0.00512 -0.00455 2.01279 A11 2.01734 -0.00049 0.00108 -0.00500 -0.00455 2.01279 A12 2.01734 -0.00048 0.00108 -0.00537 -0.00455 2.01279 D1 0.90652 0.00029 0.06919 0.05976 0.12865 1.03517 D2 -1.18788 0.00026 0.06919 0.05945 0.12865 -1.05922 D3 3.00091 0.00030 0.06919 0.05995 0.12865 3.12957 D4 -1.18788 0.00026 0.06919 0.05916 0.12865 -1.05922 D5 3.00091 0.00023 0.06919 0.05885 0.12865 3.12957 D6 0.90652 0.00027 0.06919 0.05935 0.12865 1.03517 D7 3.00091 0.00028 0.06919 0.05955 0.12865 3.12957 D8 0.90652 0.00025 0.06919 0.05924 0.12865 1.03517 D9 -1.18788 0.00029 0.06919 0.05974 0.12865 -1.05922 Item Value Threshold Converged? Maximum Force 0.004172 0.000450 NO RMS Force 0.001479 0.000300 NO Maximum Displacement 0.166309 0.001800 NO RMS Displacement 0.075612 0.001200 NO Predicted change in Energy=-2.705361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 3.224409 -0.340507 -0.708659 2 9 0 3.929187 -0.838782 1.284754 3 9 0 3.432958 -2.420711 -0.118792 4 6 0 4.004685 -1.200000 -0.015798 5 16 0 5.773594 -1.200000 -0.641202 6 8 0 6.184696 0.209616 -0.453127 7 8 0 5.620598 -1.632570 -2.048635 8 8 0 6.434440 -2.177045 0.253257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 F 2.172253 0.000000 3 F 2.172253 2.172253 0.000000 4 C 1.351893 1.351893 1.351893 0.000000 5 S 2.691027 2.691027 2.691027 1.876212 0.000000 6 O 3.021792 3.034252 3.821316 2.632626 1.480335 7 O 3.034252 3.821316 3.021792 2.632626 1.480335 8 O 3.821316 3.021792 3.034252 2.632626 1.480335 6 7 8 6 O 0.000000 7 O 2.501500 0.000000 8 O 2.501500 2.501500 0.000000 Stoichiometry CF3O3S(1-) Framework group C3[C3(CS),X(F3O3)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 1.078507 0.640092 -1.452906 2 9 0 -1.093590 0.613968 -1.452906 3 9 0 0.015083 -1.254060 -1.452906 4 6 0 0.000000 0.000000 -0.948208 5 16 0 -0.000000 -0.000000 0.928004 6 8 0 -0.000000 1.444242 1.252902 7 8 0 1.250750 -0.722121 1.252902 8 8 0 -1.250750 -0.722121 1.252902 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6635950 1.5375123 1.5375123 Standard basis: 6-31G(d,p) (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 248 primitive gaussians, 124 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 546.8748676215 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 2.57D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "OTf_B3LYP_631Gdp_fopt.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999563 0.000000 -0.000000 0.029549 Ang= 3.39 deg. Initial guess orbital symmetries: Occupied (A) (?A) (?A) (?A) (?A) (?A) (?A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) Virtual (E) (E) (E) (E) (E) (E) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=45256626. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -961.497934136 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000329767 0.000007925 -0.000129228 2 9 0.000325867 0.000019916 -0.000109479 3 9 0.000269900 -0.000081219 -0.000077723 4 6 0.001872554 0.000042198 -0.000672594 5 16 0.000876939 0.000000812 -0.000318657 6 8 -0.001084668 0.000710521 0.000574478 7 8 -0.001497628 -0.000188301 -0.000216315 8 8 -0.001092730 -0.000511852 0.000949518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001872554 RMS 0.000702819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002967736 RMS 0.001227592 Search for a local minimum. Step number 7 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.32D-04 DEPred=-2.71D-04 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 2.6276D+00 1.1600D+00 Trust test= 8.58D-01 RLast= 3.87D-01 DXMaxT set to 1.56D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00185 0.08410 0.08410 0.10984 0.10984 Eigenvalues --- 0.22542 0.24995 0.24998 0.25000 0.25001 Eigenvalues --- 0.29124 0.36941 0.36964 0.39757 0.39757 Eigenvalues --- 0.45473 0.57944 0.58968 RFO step: Lambda=-1.05312995D-04 EMin= 1.85152274D-03 Quartic linear search produced a step of -0.05294. Iteration 1 RMS(Cart)= 0.01634796 RMS(Int)= 0.00010071 Iteration 2 RMS(Cart)= 0.00010258 RMS(Int)= 0.00000909 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000909 ClnCor: largest displacement from symmetrization is 2.95D-03 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55471 -0.00012 0.00027 0.00036 0.00064 2.55535 R2 2.55471 -0.00012 0.00027 0.00049 0.00064 2.55535 R3 2.55471 -0.00003 0.00027 0.00056 0.00064 2.55535 R4 3.54553 -0.00297 0.00068 -0.01286 -0.01218 3.53335 R5 2.79743 0.00046 0.00004 0.00123 0.00181 2.79924 R6 2.79743 0.00041 0.00004 0.00111 0.00181 2.79924 R7 2.79743 0.00042 0.00004 0.00113 0.00181 2.79924 A1 1.86601 0.00041 0.00025 0.00135 0.00139 1.86740 A2 1.86601 0.00041 0.00025 0.00127 0.00139 1.86740 A3 1.95339 -0.00038 -0.00023 -0.00113 -0.00128 1.95211 A4 1.86601 0.00038 0.00025 0.00094 0.00139 1.86740 A5 1.95339 -0.00037 -0.00023 -0.00096 -0.00128 1.95211 A6 1.95339 -0.00036 -0.00023 -0.00118 -0.00128 1.95211 A7 1.79207 -0.00250 -0.00034 -0.00398 -0.00453 1.78754 A8 1.79207 -0.00273 -0.00034 -0.00514 -0.00453 1.78754 A9 1.79207 -0.00275 -0.00034 -0.00528 -0.00453 1.78754 A10 2.01279 0.00186 0.00024 0.00332 0.00319 2.01598 A11 2.01279 0.00187 0.00024 0.00346 0.00319 2.01598 A12 2.01279 0.00194 0.00024 0.00345 0.00319 2.01598 D1 1.03517 0.00002 -0.00681 0.03195 0.02516 1.06033 D2 -1.05922 0.00001 -0.00681 0.03186 0.02516 -1.03406 D3 3.12957 0.00002 -0.00681 0.03214 0.02516 -3.12846 D4 -1.05922 0.00001 -0.00681 0.03168 0.02516 -1.03406 D5 3.12957 0.00001 -0.00681 0.03159 0.02516 -3.12846 D6 1.03517 0.00002 -0.00681 0.03186 0.02516 1.06033 D7 3.12957 0.00002 -0.00681 0.03197 0.02516 -3.12846 D8 1.03517 0.00002 -0.00681 0.03188 0.02516 1.06033 D9 -1.05922 0.00003 -0.00681 0.03215 0.02516 -1.03406 Item Value Threshold Converged? Maximum Force 0.002968 0.000450 NO RMS Force 0.001228 0.000300 NO Maximum Displacement 0.033247 0.001800 NO RMS Displacement 0.016212 0.001200 NO Predicted change in Energy=-5.250944D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 3.226554 -0.353136 -0.723231 2 9 0 3.934198 -0.821188 1.278289 3 9 0 3.445261 -2.425676 -0.104635 4 6 0 4.009773 -1.200000 -0.017598 5 16 0 5.772607 -1.200000 -0.640853 6 8 0 6.182944 0.208492 -0.435921 7 8 0 5.611352 -1.618466 -2.052628 8 8 0 6.424545 -2.190027 0.247431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 F 2.173918 0.000000 3 F 2.173918 2.173918 0.000000 4 C 1.352232 1.352232 1.352232 0.000000 5 S 2.684465 2.684465 2.684465 1.869767 0.000000 6 O 3.022949 3.009255 3.813595 2.623264 1.481291 7 O 3.009255 3.813595 3.022949 2.623264 1.481291 8 O 3.813595 3.022949 3.009255 2.623264 1.481291 6 7 8 6 O 0.000000 7 O 2.505641 0.000000 8 O 2.505641 2.505641 0.000000 Stoichiometry CF3O3S(1-) Framework group C3[C3(CS),X(F3O3)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 1.095106 0.613227 -1.446356 2 9 0 -1.078624 0.641776 -1.446356 3 9 0 -0.016483 -1.255004 -1.446356 4 6 0 -0.000000 -0.000000 -0.943141 5 16 0 0.000000 0.000000 0.926627 6 8 0 -0.000000 1.446632 1.245185 7 8 0 1.252820 -0.723316 1.245185 8 8 0 -1.252820 -0.723316 1.245185 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6570267 1.5467743 1.5467743 Standard basis: 6-31G(d,p) (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 248 primitive gaussians, 124 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 547.4211795730 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 2.57D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "OTf_B3LYP_631Gdp_fopt.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999983 0.000000 0.000000 0.005771 Ang= 0.66 deg. Initial guess orbital symmetries: Occupied (A) (?A) (?A) (?A) (?A) (?A) (?A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) Virtual (E) (E) (E) (E) (E) (E) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=45256626. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -961.497986259 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000049638 -0.000309915 0.000375819 2 9 -0.000214572 -0.000153597 -0.000406999 3 9 -0.000113708 0.000419234 0.000092250 4 6 0.000990388 0.000040635 -0.000316354 5 16 -0.000123013 -0.000025093 0.000045882 6 8 -0.000164242 -0.000466206 -0.000085862 7 8 -0.000082357 0.000124233 0.000525338 8 8 -0.000342134 0.000370710 -0.000230075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990388 RMS 0.000331034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000756135 RMS 0.000308126 Search for a local minimum. Step number 8 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -5.21D-05 DEPred=-5.25D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 7.72D-02 DXNew= 2.6276D+00 2.3159D-01 Trust test= 9.93D-01 RLast= 7.72D-02 DXMaxT set to 1.56D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.08431 0.08432 0.11050 0.11051 Eigenvalues --- 0.19375 0.24996 0.25000 0.25000 0.25021 Eigenvalues --- 0.28772 0.36962 0.36964 0.39757 0.39758 Eigenvalues --- 0.50638 0.54042 0.59300 RFO step: Lambda=-8.15005918D-06 EMin= 2.14610478D-03 Quartic linear search produced a step of 0.01700. Iteration 1 RMS(Cart)= 0.00432462 RMS(Int)= 0.00000792 Iteration 2 RMS(Cart)= 0.00000816 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 2.26D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55535 -0.00042 0.00001 -0.00056 -0.00063 2.55472 R2 2.55535 -0.00043 0.00001 -0.00057 -0.00063 2.55472 R3 2.55535 -0.00033 0.00001 -0.00031 -0.00063 2.55472 R4 3.53335 -0.00076 -0.00021 -0.00295 -0.00315 3.53019 R5 2.79924 -0.00049 0.00003 -0.00086 -0.00051 2.79873 R6 2.79924 -0.00053 0.00003 -0.00096 -0.00051 2.79873 R7 2.79924 -0.00054 0.00003 -0.00099 -0.00051 2.79873 A1 1.86740 -0.00032 0.00002 -0.00095 -0.00106 1.86634 A2 1.86740 -0.00035 0.00002 -0.00117 -0.00106 1.86634 A3 1.95211 0.00031 -0.00002 0.00093 0.00098 1.95308 A4 1.86740 -0.00032 0.00002 -0.00095 -0.00106 1.86634 A5 1.95211 0.00029 -0.00002 0.00094 0.00098 1.95308 A6 1.95211 0.00031 -0.00002 0.00097 0.00098 1.95308 A7 1.78754 -0.00004 -0.00008 0.00030 0.00008 1.78763 A8 1.78754 -0.00027 -0.00008 -0.00069 0.00008 1.78763 A9 1.78754 -0.00025 -0.00008 -0.00055 0.00008 1.78763 A10 2.01598 0.00011 0.00005 0.00014 -0.00006 2.01593 A11 2.01598 0.00010 0.00005 0.00010 -0.00006 2.01593 A12 2.01598 0.00018 0.00005 0.00042 -0.00006 2.01593 D1 1.06033 -0.00001 0.00043 -0.00752 -0.00701 1.05332 D2 -1.03406 -0.00001 0.00043 -0.00752 -0.00701 -1.04107 D3 -3.12846 -0.00002 0.00043 -0.00751 -0.00701 -3.13547 D4 -1.03406 -0.00002 0.00043 -0.00760 -0.00701 -1.04107 D5 -3.12846 -0.00002 0.00043 -0.00761 -0.00701 -3.13547 D6 1.06033 -0.00002 0.00043 -0.00759 -0.00701 1.05332 D7 -3.12846 -0.00003 0.00043 -0.00770 -0.00701 -3.13547 D8 1.06033 -0.00003 0.00043 -0.00771 -0.00701 1.05332 D9 -1.03406 -0.00003 0.00043 -0.00769 -0.00701 -1.04107 Item Value Threshold Converged? Maximum Force 0.000756 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.009382 0.001800 NO RMS Displacement 0.004184 0.001200 NO Predicted change in Energy=-3.553429D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 3.228228 -0.350030 -0.719645 2 9 0 3.934799 -0.826153 1.278840 3 9 0 3.444069 -2.423817 -0.109155 4 6 0 4.011174 -1.200000 -0.018093 5 16 0 5.772434 -1.200000 -0.640792 6 8 0 6.181368 0.209215 -0.440007 7 8 0 5.611757 -1.622618 -2.051113 8 8 0 6.425367 -2.186597 0.250125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 F 2.172527 0.000000 3 F 2.172527 2.172527 0.000000 4 C 1.351898 1.351898 1.351898 0.000000 5 S 2.683589 2.683589 2.683589 1.868098 0.000000 6 O 3.018607 3.012224 3.812496 2.621763 1.481022 7 O 3.012224 3.812496 3.018607 2.621763 1.481022 8 O 3.812496 3.018607 3.012224 2.621763 1.481022 6 7 8 6 O 0.000000 7 O 2.505140 0.000000 8 O 2.505140 2.505140 0.000000 Stoichiometry CF3O3S(1-) Framework group C3[C3(CS),X(F3O3)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 1.090085 0.620489 -1.446156 2 9 0 -1.082402 0.633797 -1.446156 3 9 0 -0.007683 -1.254286 -1.446156 4 6 0 -0.000000 -0.000000 -0.941838 5 16 0 0.000000 0.000000 0.926260 6 8 0 -0.000000 1.446344 1.244879 7 8 0 1.252570 -0.723172 1.244879 8 8 0 -1.252570 -0.723172 1.244879 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6591921 1.5477131 1.5477131 Standard basis: 6-31G(d,p) (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 248 primitive gaussians, 124 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 547.6020131622 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 2.57D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "OTf_B3LYP_631Gdp_fopt.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000000 -0.000000 -0.001606 Ang= -0.18 deg. Initial guess orbital symmetries: Occupied (A) (?A) (?A) (?A) (?A) (?A) (?A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) Virtual (E) (E) (E) (E) (E) (E) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=45256626. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -961.497990960 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000033512 0.000035286 -0.000029393 2 9 0.000056226 0.000009753 0.000018224 3 9 -0.000033495 -0.000091878 -0.000032567 4 6 0.000197536 0.000043801 -0.000048017 5 16 0.000208037 -0.000025833 -0.000075773 6 8 -0.000096105 -0.000196305 -0.000026388 7 8 -0.000128987 0.000061047 0.000254091 8 8 -0.000236724 0.000164129 -0.000060177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254091 RMS 0.000117326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295007 RMS 0.000136262 Search for a local minimum. Step number 9 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -4.70D-06 DEPred=-3.55D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 2.6276D+00 6.4354D-02 Trust test= 1.32D+00 RLast= 2.15D-02 DXMaxT set to 1.56D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.08415 0.08416 0.11047 0.11049 Eigenvalues --- 0.16008 0.24997 0.25000 0.25000 0.25002 Eigenvalues --- 0.29544 0.36962 0.36964 0.39757 0.39758 Eigenvalues --- 0.51662 0.56303 0.59806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-1.74946946D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73648 -0.73648 Iteration 1 RMS(Cart)= 0.00318865 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 2.03D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55472 0.00001 -0.00047 0.00051 -0.00002 2.55470 R2 2.55472 0.00001 -0.00047 0.00052 -0.00002 2.55470 R3 2.55472 0.00011 -0.00047 0.00075 -0.00002 2.55470 R4 3.53019 -0.00027 -0.00232 0.00092 -0.00141 3.52879 R5 2.79873 -0.00021 -0.00037 0.00004 -0.00005 2.79868 R6 2.79873 -0.00025 -0.00037 -0.00008 -0.00005 2.79868 R7 2.79873 -0.00026 -0.00037 -0.00009 -0.00005 2.79868 A1 1.86634 0.00006 -0.00078 0.00083 -0.00007 1.86627 A2 1.86634 0.00004 -0.00078 0.00070 -0.00007 1.86627 A3 1.95308 -0.00005 0.00072 -0.00072 0.00007 1.95315 A4 1.86634 0.00006 -0.00078 0.00079 -0.00007 1.86627 A5 1.95308 -0.00006 0.00072 -0.00070 0.00007 1.95315 A6 1.95308 -0.00004 0.00072 -0.00071 0.00007 1.95315 A7 1.78763 -0.00007 0.00006 0.00011 0.00005 1.78767 A8 1.78763 -0.00030 0.00006 -0.00076 0.00005 1.78767 A9 1.78763 -0.00029 0.00006 -0.00075 0.00005 1.78767 A10 2.01593 0.00013 -0.00004 0.00023 -0.00003 2.01590 A11 2.01593 0.00012 -0.00004 0.00021 -0.00003 2.01590 A12 2.01593 0.00020 -0.00004 0.00054 -0.00003 2.01590 D1 1.05332 -0.00001 -0.00516 -0.00007 -0.00518 1.04815 D2 -1.04107 -0.00000 -0.00516 -0.00007 -0.00518 -1.04625 D3 -3.13547 -0.00001 -0.00516 -0.00009 -0.00518 -3.14064 D4 -1.04107 -0.00001 -0.00516 -0.00015 -0.00518 -1.04625 D5 -3.13547 -0.00001 -0.00516 -0.00015 -0.00518 -3.14064 D6 1.05332 -0.00001 -0.00516 -0.00016 -0.00518 1.04815 D7 -3.13547 -0.00001 -0.00516 -0.00018 -0.00518 -3.14064 D8 1.05332 -0.00001 -0.00516 -0.00018 -0.00518 1.04815 D9 -1.04107 -0.00002 -0.00516 -0.00019 -0.00518 -1.04625 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.006665 0.001800 NO RMS Displacement 0.003063 0.001200 NO Predicted change in Energy=-4.340413D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 3.229576 -0.347379 -0.717464 2 9 0 3.935660 -0.829648 1.279642 3 9 0 3.443399 -2.422972 -0.112682 4 6 0 4.011762 -1.200000 -0.018301 5 16 0 5.772320 -1.200000 -0.640752 6 8 0 6.180242 0.209910 -0.443012 7 8 0 5.612033 -1.625744 -2.050149 8 8 0 6.426046 -2.184166 0.252225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 F 2.172457 0.000000 3 F 2.172457 2.172457 0.000000 4 C 1.351890 1.351890 1.351890 0.000000 5 S 2.682982 2.682982 2.682982 1.867354 0.000000 6 O 3.015348 3.014360 3.812020 2.621170 1.480996 7 O 3.014360 3.812020 3.015348 2.621170 1.480996 8 O 3.812020 3.015348 3.014360 2.621170 1.480996 6 7 8 6 O 0.000000 7 O 2.505070 0.000000 8 O 2.505070 2.505070 0.000000 Stoichiometry CF3O3S(1-) Framework group C3[C3(CS),X(F3O3)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 1.086822 0.626104 -1.445818 2 9 0 -1.085633 0.628164 -1.445818 3 9 0 -0.001189 -1.254268 -1.445818 4 6 0 -0.000000 -0.000000 -0.941421 5 16 0 0.000000 0.000000 0.925933 6 8 0 0.000000 1.446303 1.244612 7 8 0 1.252535 -0.723151 1.244612 8 8 0 -1.252535 -0.723151 1.244612 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6593524 1.5482917 1.5482917 Standard basis: 6-31G(d,p) (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 248 primitive gaussians, 124 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 547.6623861273 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 2.57D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "OTf_B3LYP_631Gdp_fopt.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001186 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (A) (?A) (?A) (?A) (?A) (?A) (?A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) Virtual (E) (E) (E) (E) (E) (E) (A) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=45256626. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -961.497991491 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000032229 0.000047680 -0.000051237 2 9 0.000064304 0.000021800 0.000036855 3 9 -0.000026663 -0.000118472 -0.000024146 4 6 -0.000032535 0.000046128 0.000024401 5 16 0.000417186 -0.000026230 -0.000153077 6 8 -0.000087980 -0.000167419 -0.000009968 7 8 -0.000136340 0.000065039 0.000222054 8 8 -0.000230202 0.000131473 -0.000044883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417186 RMS 0.000130619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299457 RMS 0.000125280 Search for a local minimum. Step number 10 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -5.31D-07 DEPred=-4.34D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.56D-02 DXMaxT set to 1.56D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.08413 0.08417 0.11046 0.11048 Eigenvalues --- 0.16581 0.24998 0.25000 0.25000 0.25006 Eigenvalues --- 0.29485 0.36962 0.36964 0.39757 0.39758 Eigenvalues --- 0.51605 0.56244 0.60039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-9.32267334D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25994 -0.31984 0.05991 Iteration 1 RMS(Cart)= 0.00074761 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 2.02D-03 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55470 0.00003 0.00003 0.00007 0.00006 2.55476 R2 2.55470 0.00003 0.00003 0.00008 0.00006 2.55476 R3 2.55470 0.00013 0.00003 0.00032 0.00006 2.55476 R4 3.52879 -0.00004 -0.00018 0.00010 -0.00007 3.52872 R5 2.79868 -0.00017 0.00002 -0.00031 -0.00001 2.79867 R6 2.79868 -0.00022 0.00002 -0.00043 -0.00001 2.79867 R7 2.79868 -0.00022 0.00002 -0.00043 -0.00001 2.79867 A1 1.86627 0.00008 0.00004 0.00009 0.00002 1.86628 A2 1.86627 0.00006 0.00004 -0.00000 0.00002 1.86628 A3 1.95315 -0.00007 -0.00004 -0.00004 -0.00002 1.95313 A4 1.86627 0.00007 0.00004 0.00001 0.00002 1.86628 A5 1.95315 -0.00007 -0.00004 -0.00002 -0.00002 1.95313 A6 1.95315 -0.00006 -0.00004 -0.00003 -0.00002 1.95313 A7 1.78767 -0.00008 0.00001 0.00012 0.00000 1.78767 A8 1.78767 -0.00030 0.00001 -0.00074 0.00000 1.78767 A9 1.78767 -0.00030 0.00001 -0.00075 0.00000 1.78767 A10 2.01590 0.00013 -0.00000 0.00021 -0.00000 2.01589 A11 2.01590 0.00013 -0.00000 0.00021 -0.00000 2.01589 A12 2.01590 0.00021 -0.00000 0.00054 -0.00000 2.01589 D1 1.04815 0.00000 -0.00093 0.00004 -0.00083 1.04732 D2 -1.04625 0.00000 -0.00093 0.00005 -0.00083 -1.04708 D3 -3.14064 -0.00000 -0.00093 0.00003 -0.00083 -3.14147 D4 -1.04625 -0.00000 -0.00093 -0.00004 -0.00083 -1.04708 D5 -3.14064 -0.00000 -0.00093 -0.00003 -0.00083 -3.14147 D6 1.04815 -0.00001 -0.00093 -0.00005 -0.00083 1.04732 D7 -3.14064 -0.00000 -0.00093 -0.00001 -0.00083 -3.14147 D8 1.04815 -0.00000 -0.00093 -0.00000 -0.00083 1.04732 D9 -1.04625 -0.00000 -0.00093 -0.00002 -0.00083 -1.04708 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.001151 0.001800 YES RMS Displacement 0.000549 0.001200 YES Predicted change in Energy=-2.683348D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3519 -DE/DX = 0.0 ! ! R2 R(2,4) 1.3519 -DE/DX = 0.0 ! ! R3 R(3,4) 1.3519 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.8674 -DE/DX = 0.0 ! ! R5 R(5,6) 1.481 -DE/DX = -0.0002 ! ! R6 R(5,7) 1.481 -DE/DX = -0.0002 ! ! R7 R(5,8) 1.481 -DE/DX = -0.0002 ! ! A1 A(1,4,2) 106.9291 -DE/DX = 0.0001 ! ! A2 A(1,4,3) 106.9291 -DE/DX = 0.0001 ! ! A3 A(1,4,5) 111.9073 -DE/DX = -0.0001 ! ! A4 A(2,4,3) 106.9291 -DE/DX = 0.0001 ! ! A5 A(2,4,5) 111.9073 -DE/DX = -0.0001 ! ! A6 A(3,4,5) 111.9073 -DE/DX = -0.0001 ! ! A7 A(4,5,6) 102.426 -DE/DX = -0.0001 ! ! A8 A(4,5,7) 102.426 -DE/DX = -0.0003 ! ! A9 A(4,5,8) 102.426 -DE/DX = -0.0003 ! ! A10 A(6,5,7) 115.5023 -DE/DX = 0.0001 ! ! A11 A(6,5,8) 115.5023 -DE/DX = 0.0001 ! ! A12 A(7,5,8) 115.5023 -DE/DX = 0.0002 ! ! D1 D(1,4,5,6) 60.0543 -DE/DX = 0.0 ! ! D2 D(1,4,5,7) -59.9457 -DE/DX = 0.0 ! ! D3 D(1,4,5,8) -179.9457 -DE/DX = 0.0 ! ! D4 D(2,4,5,6) -59.9457 -DE/DX = 0.0 ! ! D5 D(2,4,5,7) -179.9457 -DE/DX = 0.0 ! ! D6 D(2,4,5,8) 60.0543 -DE/DX = 0.0 ! ! D7 D(3,4,5,6) -179.9457 -DE/DX = 0.0 ! ! D8 D(3,4,5,7) 60.0543 -DE/DX = 0.0 ! ! D9 D(3,4,5,8) -59.9457 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 3.229576 -0.347379 -0.717464 2 9 0 3.935660 -0.829648 1.279642 3 9 0 3.443399 -2.422972 -0.112682 4 6 0 4.011762 -1.200000 -0.018301 5 16 0 5.772320 -1.200000 -0.640752 6 8 0 6.180242 0.209910 -0.443012 7 8 0 5.612033 -1.625744 -2.050149 8 8 0 6.426046 -2.184166 0.252225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 F 2.172457 0.000000 3 F 2.172457 2.172457 0.000000 4 C 1.351890 1.351890 1.351890 0.000000 5 S 2.682982 2.682982 2.682982 1.867354 0.000000 6 O 3.015348 3.014360 3.812020 2.621170 1.480996 7 O 3.014360 3.812020 3.015348 2.621170 1.480996 8 O 3.812020 3.015348 3.014360 2.621170 1.480996 6 7 8 6 O 0.000000 7 O 2.505070 0.000000 8 O 2.505070 2.505070 0.000000 Stoichiometry CF3O3S(1-) Framework group C3[C3(CS),X(F3O3)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 1.086822 0.626104 -1.445818 2 9 0 -1.085633 0.628164 -1.445818 3 9 0 -0.001189 -1.254268 -1.445818 4 6 0 0.000000 0.000000 -0.941421 5 16 0 -0.000000 -0.000000 0.925933 6 8 0 -0.000000 1.446303 1.244612 7 8 0 1.252535 -0.723151 1.244612 8 8 0 -1.252535 -0.723151 1.244612 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6593524 1.5482917 1.5482917 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (?A) (?A) (?A) (?A) (?A) (?A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) Virtual (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -88.92461 -24.57594 -24.57594 -24.57594 -18.94503 Alpha occ. eigenvalues -- -18.94503 -18.94502 -10.26964 -7.94605 -5.91100 Alpha occ. eigenvalues -- -5.91024 -5.91024 -1.15129 -1.06442 -1.06442 Alpha occ. eigenvalues -- -0.92834 -0.79424 -0.79424 -0.56030 -0.46399 Alpha occ. eigenvalues -- -0.42962 -0.42962 -0.36033 -0.30902 -0.30902 Alpha occ. eigenvalues -- -0.27612 -0.27610 -0.27610 -0.26180 -0.26180 Alpha occ. eigenvalues -- -0.25007 -0.15150 -0.15150 -0.12005 -0.12005 Alpha occ. eigenvalues -- -0.11533 -0.07416 Alpha virt. eigenvalues -- 0.27664 0.27702 0.27702 0.28115 0.36267 Alpha virt. eigenvalues -- 0.41435 0.41435 0.48760 0.51808 0.58453 Alpha virt. eigenvalues -- 0.58453 0.68819 0.68819 0.69918 0.91867 Alpha virt. eigenvalues -- 0.91867 0.96296 0.99268 0.99268 1.09825 Alpha virt. eigenvalues -- 1.14421 1.15231 1.15231 1.20357 1.20357 Alpha virt. eigenvalues -- 1.21929 1.21929 1.23083 1.28137 1.31561 Alpha virt. eigenvalues -- 1.31561 1.37101 1.40433 1.40434 1.47175 Alpha virt. eigenvalues -- 1.49504 1.49504 1.53085 1.53085 1.53162 Alpha virt. eigenvalues -- 1.64694 1.64694 1.77712 1.81164 1.81165 Alpha virt. eigenvalues -- 1.91216 1.95729 1.95729 1.95790 1.97860 Alpha virt. eigenvalues -- 1.99913 1.99913 2.01047 2.01814 2.01814 Alpha virt. eigenvalues -- 2.07841 2.10606 2.12374 2.12374 2.15889 Alpha virt. eigenvalues -- 2.15889 2.21576 2.29495 2.32089 2.32089 Alpha virt. eigenvalues -- 2.41503 2.41503 2.42963 2.51169 2.51169 Alpha virt. eigenvalues -- 2.82153 2.87880 2.88513 2.88513 3.00277 Alpha virt. eigenvalues -- 3.00277 3.14650 3.21262 3.21262 3.95097 Alpha virt. eigenvalues -- 3.95097 4.10087 4.22266 4.52369 4.70805 Alpha virt. eigenvalues -- 4.70806 5.31620 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -88.92461 -24.57594 -24.57594 -24.57594 -18.94503 1 1 F 1S 0.00002 0.61186 0.70272 -0.34326 -0.00005 2 2S 0.00010 0.01218 0.01386 -0.00676 -0.00025 3 2PX 0.00000 -0.00037 -0.00040 0.00020 0.00001 4 2PY 0.00000 -0.00021 -0.00024 0.00011 0.00000 5 2PZ 0.00001 0.00015 0.00017 -0.00008 -0.00005 6 3S -0.00038 0.00925 0.01075 -0.00526 0.00077 7 3PX 0.00005 0.00037 0.00016 -0.00011 -0.00003 8 3PY 0.00003 0.00020 0.00015 0.00003 -0.00002 9 3PZ -0.00013 -0.00010 -0.00007 0.00003 0.00019 10 4XX 0.00006 -0.00523 -0.00581 0.00292 -0.00020 11 4YY 0.00004 -0.00505 -0.00578 0.00272 -0.00021 12 4ZZ 0.00006 -0.00494 -0.00574 0.00281 -0.00015 13 4XY 0.00001 -0.00016 -0.00015 0.00000 0.00000 14 4XZ 0.00002 0.00012 0.00012 -0.00004 -0.00000 15 4YZ 0.00001 0.00007 0.00005 -0.00005 -0.00001 16 2 F 1S 0.00002 0.61021 -0.70156 -0.34854 0.00005 17 2S 0.00010 0.01214 -0.01384 -0.00686 0.00026 18 2PX -0.00000 0.00037 -0.00040 -0.00020 0.00001 19 2PY 0.00000 -0.00021 0.00024 0.00011 -0.00000 20 2PZ 0.00001 0.00015 -0.00017 -0.00008 0.00005 21 3S -0.00038 0.00922 -0.01073 -0.00534 -0.00079 22 3PX -0.00005 -0.00037 0.00016 0.00011 -0.00003 23 3PY 0.00003 0.00020 -0.00015 0.00003 0.00002 24 3PZ -0.00013 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0.21211 55 4XX 0.00727 56 4YY 0.00727 57 4ZZ 0.01458 58 4XY 0.03543 59 4XZ 0.02457 60 4YZ 0.02457 61 5 S 1S 1.99860 62 2S 1.98811 63 2PX 1.98878 64 2PY 1.98878 65 2PZ 1.98850 66 3S 1.32796 67 3PX 0.84723 68 3PY 0.84723 69 3PZ 0.86503 70 4S -0.06662 71 4PX 0.17276 72 4PY 0.17276 73 4PZ 0.22204 74 5XX 0.08294 75 5YY 0.08294 76 5ZZ 0.06860 77 5XY 0.16987 78 5XZ 0.09180 79 5YZ 0.09180 80 6 O 1S 1.99263 81 2S 0.91475 82 2PX 1.03749 83 2PY 0.83485 84 2PZ 0.98925 85 3S 1.00650 86 3PX 0.69258 87 3PY 0.42709 88 3PZ 0.69111 89 4XX -0.01273 90 4YY 0.01347 91 4ZZ -0.00971 92 4XY 0.00668 93 4XZ 0.00066 94 4YZ 0.00805 95 7 O 1S 1.99263 96 2S 0.91475 97 2PX 0.88551 98 2PY 0.98683 99 2PZ 0.98925 100 3S 1.00650 101 3PX 0.49346 102 3PY 0.62621 103 3PZ 0.69111 104 4XX 0.00653 105 4YY -0.00657 106 4ZZ -0.00971 107 4XY 0.00746 108 4XZ 0.00620 109 4YZ 0.00251 110 8 O 1S 1.99263 111 2S 0.91475 112 2PX 0.88551 113 2PY 0.98683 114 2PZ 0.98925 115 3S 1.00650 116 3PX 0.49346 117 3PY 0.62621 118 3PZ 0.69111 119 4XX 0.00653 120 4YY -0.00657 121 4ZZ -0.00971 122 4XY 0.00746 123 4XZ 0.00620 124 4YZ 0.00251 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 F 9.150243 -0.033873 -0.033873 0.186184 0.009807 -0.000290 2 F -0.033873 9.150243 -0.033873 0.186184 0.009807 -0.000289 3 F -0.033873 -0.033873 9.150250 0.186178 0.009807 0.000387 4 C 0.186184 0.186184 0.186178 4.973365 0.051070 -0.041672 5 S 0.009807 0.009807 0.009807 0.051070 13.594922 0.417911 6 O -0.000290 -0.000289 0.000387 -0.041672 0.417911 8.324183 7 O -0.000290 0.000387 -0.000290 -0.041670 0.417912 -0.053780 8 O 0.000387 -0.000290 -0.000289 -0.041670 0.417912 -0.053780 7 8 1 F -0.000290 0.000387 2 F 0.000387 -0.000290 3 F -0.000290 -0.000289 4 C -0.041670 -0.041670 5 S 0.417912 0.417912 6 O -0.053780 -0.053780 7 O 8.324177 -0.053781 8 O -0.053781 8.324177 Mulliken charges: 1 1 F -0.278295 2 F -0.278295 3 F -0.278297 4 C 0.542033 5 S 1.070851 6 O -0.592668 7 O -0.592665 8 O -0.592665 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.278295 2 F -0.278295 3 F -0.278297 4 C 0.542033 5 S 1.070851 6 O -0.592668 7 O -0.592665 8 O -0.592665 Electronic spatial extent (au): = 863.1477 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -4.4117 Tot= 4.4117 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.6961 YY= -57.6962 ZZ= -59.3175 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5405 YY= 0.5404 ZZ= -1.0809 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0033 YYY= -4.2188 ZZZ= -25.9319 XYY= 0.0033 XXY= 4.2187 XXZ= -14.4599 XZZ= -0.0000 YZZ= 0.0000 YYZ= -14.4599 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -224.7647 YYYY= -224.7649 ZZZZ= -481.2661 XXXY= -0.0000 XXXZ= 0.0037 YYYX= -0.0000 YYYZ= -7.4356 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -74.9216 XXZZ= -128.4780 YYZZ= -128.4781 XXYZ= 7.4355 YYXZ= -0.0037 ZZXY= 0.0000 N-N= 5.476623861273D+02 E-N=-3.390132281960D+03 KE= 9.559036114676D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -88.924605 120.981924 2 O -24.575943 37.081476 3 O -24.575942 37.082443 4 O -24.575941 37.082434 5 O -18.945029 29.029085 6 O -18.945028 29.029085 7 O -18.945024 29.027384 8 O -10.269645 15.898357 9 O -7.946050 18.528279 10 O -5.911002 17.524620 11 O -5.910241 17.514466 12 O -5.910241 17.514466 13 O -1.151290 3.283540 14 O -1.064420 3.840567 15 O -1.064420 3.840567 16 O -0.928340 2.672190 17 O -0.794238 2.904545 18 O -0.794237 2.904545 19 O -0.560299 2.847601 20 O -0.463987 2.487409 21 O -0.429617 2.838255 22 O -0.429617 2.838256 23 O -0.360334 2.968895 24 O -0.309020 3.105663 25 O -0.309020 3.105662 26 O -0.276115 2.725753 27 O -0.276103 3.039433 28 O -0.276103 3.039448 29 O -0.261797 2.926757 30 O -0.261796 2.926756 31 O -0.250072 3.530010 32 O -0.151495 2.152187 33 O -0.151495 2.152186 34 O -0.120045 2.294084 35 O -0.120045 2.294085 36 O -0.115331 2.415967 37 O -0.074164 2.523425 38 V 0.276637 3.301955 39 V 0.277015 2.866038 40 V 0.277016 2.866040 41 V 0.281151 3.642308 42 V 0.362673 3.795455 43 V 0.414351 3.139592 44 V 0.414352 3.139609 45 V 0.487600 2.279079 46 V 0.518082 2.160877 47 V 0.584526 2.632072 48 V 0.584527 2.632065 49 V 0.688188 2.548681 50 V 0.688188 2.548679 51 V 0.699183 2.425919 52 V 0.918667 2.644668 53 V 0.918667 2.644670 54 V 0.962961 2.532803 55 V 0.992683 2.764383 56 V 0.992684 2.764387 57 V 1.098245 2.377029 58 V 1.144211 3.536176 59 V 1.152308 3.109587 60 V 1.152309 3.109584 61 V 1.203574 3.609797 62 V 1.203575 3.609774 63 V 1.219291 3.309325 64 V 1.219291 3.309347 65 V 1.230830 3.569164 66 V 1.281373 3.748000 67 V 1.315612 4.008429 68 V 1.315612 4.008431 69 V 1.371013 3.636490 70 V 1.404335 4.360898 71 V 1.404335 4.360888 72 V 1.471748 4.423220 73 V 1.495037 3.736744 74 V 1.495037 3.736734 75 V 1.530845 2.758874 76 V 1.530845 2.758881 77 V 1.531621 3.437668 78 V 1.646940 3.151553 79 V 1.646942 3.151553 80 V 1.777122 2.892285 81 V 1.811644 3.282387 82 V 1.811645 3.282389 83 V 1.912158 3.453206 84 V 1.957289 2.852042 85 V 1.957289 2.852042 86 V 1.957903 2.896919 87 V 1.978603 2.868311 88 V 1.999130 2.902031 89 V 1.999131 2.902029 90 V 2.010473 2.890709 91 V 2.018141 2.909278 92 V 2.018141 2.909277 93 V 2.078409 3.589646 94 V 2.106065 3.281919 95 V 2.123737 3.265026 96 V 2.123737 3.265027 97 V 2.158891 3.777144 98 V 2.158891 3.777142 99 V 2.215762 3.438776 100 V 2.294946 3.450627 101 V 2.320885 3.949046 102 V 2.320885 3.949052 103 V 2.415032 3.987546 104 V 2.415032 3.987543 105 V 2.429631 3.894813 106 V 2.511690 3.880685 107 V 2.511692 3.880684 108 V 2.821527 4.548147 109 V 2.878804 4.973501 110 V 2.885130 4.185106 111 V 2.885131 4.185105 112 V 3.002770 5.033107 113 V 3.002771 5.033108 114 V 3.146498 6.040906 115 V 3.212622 5.903008 116 V 3.212623 5.903006 117 V 3.950968 10.320717 118 V 3.950973 10.320716 119 V 4.100866 11.732817 120 V 4.222661 11.636687 121 V 4.523686 10.162979 122 V 4.708046 12.197679 123 V 4.708063 12.197682 124 V 5.316204 14.151875 Total kinetic energy from orbitals= 9.559036114676D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: OTf_B3LYP_631Gdp_fopt Storage needed: 46744 in NPA, 61959 in NBO (3892313712 available) GSVD: LWork= 9552 too small for GESVD, short by 1628 words or 1628 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99993 -24.30749 2 F 1 S Val( 2S) 1.84552 -1.15284 3 F 1 S Ryd( 3S) 0.00113 2.32575 4 F 1 S Ryd( 4S) 0.00009 3.62966 5 F 1 px Val( 2p) 1.75211 -0.29284 6 F 1 px Ryd( 3p) 0.00024 1.73020 7 F 1 py Val( 2p) 1.87325 -0.27994 8 F 1 py Ryd( 3p) 0.00027 1.57797 9 F 1 pz Val( 2p) 1.89898 -0.27891 10 F 1 pz Ryd( 3p) 0.00113 1.57365 11 F 1 dxy Ryd( 3d) 0.00110 2.50201 12 F 1 dxz Ryd( 3d) 0.00103 2.36340 13 F 1 dyz Ryd( 3d) 0.00047 2.18011 14 F 1 dx2y2 Ryd( 3d) 0.00127 2.28012 15 F 1 dz2 Ryd( 3d) 0.00066 2.16746 16 F 2 S Cor( 1S) 1.99993 -24.30749 17 F 2 S Val( 2S) 1.84552 -1.15284 18 F 2 S Ryd( 3S) 0.00113 2.32575 19 F 2 S Ryd( 4S) 0.00009 3.62966 20 F 2 px Val( 2p) 1.75251 -0.29280 21 F 2 px Ryd( 3p) 0.00024 1.72968 22 F 2 py Val( 2p) 1.87285 -0.27998 23 F 2 py Ryd( 3p) 0.00027 1.57849 24 F 2 pz Val( 2p) 1.89898 -0.27891 25 F 2 pz Ryd( 3p) 0.00113 1.57365 26 F 2 dxy Ryd( 3d) 0.00110 2.50349 27 F 2 dxz Ryd( 3d) 0.00103 2.36277 28 F 2 dyz Ryd( 3d) 0.00047 2.18074 29 F 2 dx2y2 Ryd( 3d) 0.00127 2.27865 30 F 2 dz2 Ryd( 3d) 0.00066 2.16746 31 F 3 S Cor( 1S) 1.99993 -24.30749 32 F 3 S Val( 2S) 1.84552 -1.15284 33 F 3 S Ryd( 3S) 0.00113 2.32574 34 F 3 S Ryd( 4S) 0.00009 3.62968 35 F 3 px Val( 2p) 1.93341 -0.27353 36 F 3 px Ryd( 3p) 0.00028 1.50238 37 F 3 py Val( 2p) 1.69195 -0.29925 38 F 3 py Ryd( 3p) 0.00023 1.80580 39 F 3 pz Val( 2p) 1.89898 -0.27890 40 F 3 pz Ryd( 3p) 0.00113 1.57365 41 F 3 dxy Ryd( 3d) 0.00135 2.16771 42 F 3 dxz Ryd( 3d) 0.00019 2.08909 43 F 3 dyz Ryd( 3d) 0.00131 2.45442 44 F 3 dx2y2 Ryd( 3d) 0.00102 2.61444 45 F 3 dz2 Ryd( 3d) 0.00066 2.16746 46 C 4 S Cor( 1S) 1.99975 -10.20980 47 C 4 S Val( 2S) 0.97264 -0.20082 48 C 4 S Ryd( 3S) 0.01386 1.22244 49 C 4 S Ryd( 4S) 0.00072 4.25134 50 C 4 px Val( 2p) 0.56407 0.04506 51 C 4 px Ryd( 3p) 0.02230 0.81900 52 C 4 py Val( 2p) 0.56407 0.04506 53 C 4 py Ryd( 3p) 0.02230 0.81900 54 C 4 pz Val( 2p) 1.01004 -0.04195 55 C 4 pz Ryd( 3p) 0.00975 0.82653 56 C 4 dxy Ryd( 3d) 0.00399 2.43137 57 C 4 dxz Ryd( 3d) 0.00309 2.39998 58 C 4 dyz Ryd( 3d) 0.00309 2.39998 59 C 4 dx2y2 Ryd( 3d) 0.00399 2.43137 60 C 4 dz2 Ryd( 3d) 0.00325 2.39915 61 S 5 S Cor( 1S) 2.00000 -87.35366 62 S 5 S Cor( 2S) 1.99930 -9.31465 63 S 5 S Val( 3S) 1.02286 -0.32334 64 S 5 S Ryd( 4S) 0.00413 1.07316 65 S 5 S Ryd( 5S) 0.00020 3.62936 66 S 5 px Cor( 2p) 1.99994 -5.89702 67 S 5 px Val( 3p) 0.72557 0.08814 68 S 5 px Ryd( 4p) 0.01804 0.63827 69 S 5 py Cor( 2p) 1.99994 -5.89702 70 S 5 py Val( 3p) 0.72557 0.08814 71 S 5 py Ryd( 4p) 0.01804 0.63826 72 S 5 pz Cor( 2p) 1.99988 -5.90197 73 S 5 pz Val( 3p) 0.92901 -0.02129 74 S 5 pz Ryd( 4p) 0.01373 0.58456 75 S 5 dxy Ryd( 3d) 0.04276 1.24198 76 S 5 dxz Ryd( 3d) 0.02867 1.04708 77 S 5 dyz Ryd( 3d) 0.02867 1.04708 78 S 5 dx2y2 Ryd( 3d) 0.04276 1.24198 79 S 5 dz2 Ryd( 3d) 0.04092 1.14898 80 O 6 S Cor( 1S) 1.99989 -18.76307 81 O 6 S Val( 2S) 1.83829 -0.76050 82 O 6 S Ryd( 3S) 0.00179 1.95581 83 O 6 S Ryd( 4S) 0.00004 3.84035 84 O 6 px Val( 2p) 1.83302 -0.08942 85 O 6 px Ryd( 3p) 0.00037 1.29198 86 O 6 py Val( 2p) 1.53605 -0.14868 87 O 6 py Ryd( 3p) 0.00064 1.29341 88 O 6 pz Val( 2p) 1.78409 -0.09504 89 O 6 pz Ryd( 3p) 0.00098 1.30025 90 O 6 dxy Ryd( 3d) 0.00422 2.16854 91 O 6 dxz Ryd( 3d) 0.00037 2.00779 92 O 6 dyz Ryd( 3d) 0.00457 2.21074 93 O 6 dx2y2 Ryd( 3d) 0.00442 2.45600 94 O 6 dz2 Ryd( 3d) 0.00176 2.14799 95 O 7 S Cor( 1S) 1.99989 -18.76307 96 O 7 S Val( 2S) 1.83829 -0.76050 97 O 7 S Ryd( 3S) 0.00179 1.95582 98 O 7 S Ryd( 4S) 0.00004 3.84037 99 O 7 px Val( 2p) 1.61029 -0.13386 100 O 7 px Ryd( 3p) 0.00058 1.29306 101 O 7 py Val( 2p) 1.75878 -0.10423 102 O 7 py Ryd( 3p) 0.00044 1.29233 103 O 7 pz Val( 2p) 1.78409 -0.09504 104 O 7 pz Ryd( 3p) 0.00098 1.30025 105 O 7 dxy Ryd( 3d) 0.00437 2.38413 106 O 7 dxz Ryd( 3d) 0.00352 2.16001 107 O 7 dyz Ryd( 3d) 0.00142 2.05853 108 O 7 dx2y2 Ryd( 3d) 0.00427 2.24040 109 O 7 dz2 Ryd( 3d) 0.00176 2.14799 110 O 8 S Cor( 1S) 1.99989 -18.76307 111 O 8 S Val( 2S) 1.83829 -0.76050 112 O 8 S Ryd( 3S) 0.00179 1.95582 113 O 8 S Ryd( 4S) 0.00004 3.84037 114 O 8 px Val( 2p) 1.61029 -0.13386 115 O 8 px Ryd( 3p) 0.00058 1.29305 116 O 8 py Val( 2p) 1.75878 -0.10423 117 O 8 py Ryd( 3p) 0.00044 1.29234 118 O 8 pz Val( 2p) 1.78409 -0.09504 119 O 8 pz Ryd( 3p) 0.00098 1.30025 120 O 8 dxy Ryd( 3d) 0.00437 2.38413 121 O 8 dxz Ryd( 3d) 0.00352 2.16000 122 O 8 dyz Ryd( 3d) 0.00142 2.05854 123 O 8 dx2y2 Ryd( 3d) 0.00427 2.24040 124 O 8 dz2 Ryd( 3d) 0.00176 2.14799 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.37719 1.99993 7.36986 0.00740 9.37719 F 2 -0.37719 1.99993 7.36986 0.00740 9.37719 F 3 -0.37719 1.99993 7.36986 0.00740 9.37719 C 4 0.80311 1.99975 3.11081 0.08633 5.19689 S 5 2.36002 9.99904 3.40302 0.23792 13.63998 O 6 -1.01052 1.99989 6.99146 0.01917 9.01052 O 7 -1.01052 1.99989 6.99146 0.01917 9.01052 O 8 -1.01052 1.99989 6.99146 0.01917 9.01052 ======================================================================= * Total * -1.00000 23.99826 49.59779 0.40395 74.00000 Natural Population -------------------------------------------------------- Core 23.99826 ( 99.9927% of 24) Valence 49.59779 ( 99.1956% of 50) Natural Minimal Basis 73.59605 ( 99.4541% of 74) Natural Rydberg Basis 0.40395 ( 0.5459% of 74) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.85)2p( 5.52) F 2 [core]2S( 1.85)2p( 5.52) F 3 [core]2S( 1.85)2p( 5.52) C 4 [core]2S( 0.97)2p( 2.14)3S( 0.01)3p( 0.05)3d( 0.02) S 5 [core]3S( 1.02)3p( 2.38)3d( 0.18)4p( 0.05) O 6 [core]2S( 1.84)2p( 5.15)3d( 0.02) O 7 [core]2S( 1.84)2p( 5.15)3d( 0.02) O 8 [core]2S( 1.84)2p( 5.15)3d( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 71.71057 2.28943 12 10 0 15 6 11 0.67 2(2) 1.90 72.11095 1.88905 12 10 0 15 7 10 0.18 3(3) 1.90 71.71057 2.28943 12 10 0 15 6 11 0.67 4(4) 1.90 72.11094 1.88906 12 10 0 15 7 10 0.18 5(1) 1.80 72.13816 1.86184 12 10 0 15 1 10 0.12 6(2) 1.80 72.13816 1.86184 12 10 0 15 1 10 0.12 7(1) 1.70 72.35425 1.64575 12 7 0 18 0 7 0.18 8(2) 1.70 72.35425 1.64575 12 7 0 18 0 7 0.18 9(1) 1.60 72.35425 1.64575 12 7 0 18 0 7 0.18 10(2) 1.60 72.35425 1.64575 12 7 0 18 0 7 0.18 11(1) 1.50 70.90294 3.09706 12 4 0 21 0 7 0.86 12(2) 1.50 70.90294 3.09706 12 4 0 21 0 7 0.86 13(1) 1.70 72.35425 1.64575 12 7 0 18 0 7 0.18 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 23.99826 ( 99.993% of 24) Valence Lewis 48.35599 ( 96.712% of 50) ================== ============================ Total Lewis 72.35425 ( 97.776% of 74) ----------------------------------------------------- Valence non-Lewis 1.26163 ( 1.705% of 74) Rydberg non-Lewis 0.38412 ( 0.519% of 74) ================== ============================ Total non-Lewis 1.64575 ( 2.224% of 74) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99401) BD ( 1) F 1 - C 4 ( 74.06%) 0.8606* F 1 s( 29.44%)p 2.39( 70.48%)d 0.00( 0.08%) -0.0000 -0.5425 0.0045 -0.0005 0.6706 -0.0016 0.3863 -0.0009 -0.3253 0.0002 -0.0190 0.0146 0.0084 -0.0110 0.0090 ( 25.94%) 0.5093* C 4 s( 23.24%)p 3.28( 76.31%)d 0.02( 0.44%) 0.0001 -0.4799 0.0454 0.0063 -0.7027 -0.0592 -0.4048 -0.0341 0.3162 0.0275 -0.0429 0.0365 0.0210 -0.0249 0.0141 2. (1.99401) BD ( 1) F 2 - C 4 ( 74.06%) 0.8606* F 2 s( 29.44%)p 2.39( 70.48%)d 0.00( 0.08%) 0.0000 0.5425 -0.0045 0.0005 0.6699 -0.0016 -0.3876 0.0009 0.3253 -0.0002 -0.0190 0.0146 -0.0084 0.0109 -0.0090 ( 25.94%) 0.5093* C 4 s( 23.24%)p 3.28( 76.31%)d 0.02( 0.44%) -0.0001 0.4799 -0.0454 -0.0063 -0.7020 -0.0592 0.4062 0.0342 -0.3162 -0.0275 -0.0430 0.0364 -0.0211 0.0247 -0.0141 3. (1.99401) BD ( 1) F 3 - C 4 ( 74.06%) 0.8606* F 3 s( 29.44%)p 2.39( 70.48%)d 0.00( 0.08%) 0.0000 0.5425 -0.0045 0.0005 0.0007 -0.0000 0.7739 -0.0018 0.3253 -0.0002 0.0000 0.0000 0.0168 -0.0219 -0.0090 ( 25.94%) 0.5093* C 4 s( 23.24%)p 3.28( 76.31%)d 0.02( 0.44%) -0.0001 0.4799 -0.0454 -0.0063 -0.0008 -0.0001 -0.8110 -0.0684 -0.3162 -0.0275 0.0001 0.0000 0.0421 -0.0496 -0.0141 4. (1.96380) BD ( 1) C 4 - S 5 ( 59.56%) 0.7717* C 4 s( 30.63%)p 2.26( 69.30%)d 0.00( 0.07%) 0.0000 0.5517 0.0437 0.0040 0.0000 -0.0000 -0.0000 0.0000 0.8321 -0.0246 0.0000 0.0000 -0.0000 -0.0000 0.0257 ( 40.44%) 0.6360* S 5 s( 18.50%)p 4.28( 79.23%)d 0.12( 2.27%) -0.0000 0.0001 0.4276 0.0467 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0001 -0.8889 0.0462 -0.0000 0.0000 -0.0000 0.0000 0.1507 5. (1.98238) BD ( 1) S 5 - O 6 ( 33.22%) 0.5764* S 5 s( 27.24%)p 2.61( 71.01%)d 0.06( 1.74%) -0.0000 -0.0001 0.5217 -0.0171 -0.0016 -0.0000 0.0000 -0.0000 0.0000 0.8044 -0.0671 0.0000 0.2404 -0.0267 0.0000 -0.0000 0.0401 -0.1160 -0.0488 ( 66.78%) 0.8172* O 6 s( 24.15%)p 3.12( 75.44%)d 0.02( 0.41%) 0.0000 0.4912 -0.0156 -0.0016 0.0000 -0.0000 -0.8496 -0.0186 -0.1796 -0.0008 -0.0000 -0.0000 0.0235 -0.0532 -0.0260 6. (1.98238) BD ( 1) S 5 - O 7 ( 33.22%) 0.5764* S 5 s( 27.24%)p 2.61( 71.01%)d 0.06( 1.74%) -0.0000 -0.0001 0.5217 -0.0171 -0.0016 0.0000 0.6967 -0.0581 -0.0000 -0.4022 0.0335 0.0000 0.2404 -0.0267 -0.1004 0.0347 -0.0201 0.0580 -0.0488 ( 66.78%) 0.8172* O 7 s( 24.15%)p 3.12( 75.44%)d 0.02( 0.41%) 0.0000 0.4912 -0.0156 -0.0016 -0.7358 -0.0161 0.4248 0.0093 -0.1796 -0.0008 -0.0461 0.0204 -0.0118 0.0266 -0.0260 7. (1.98238) BD ( 1) S 5 - O 8 ( 33.22%) 0.5764* S 5 s( 27.24%)p 2.61( 71.01%)d 0.06( 1.74%) -0.0000 -0.0001 0.5217 -0.0171 -0.0016 -0.0000 -0.6967 0.0581 -0.0000 -0.4022 0.0335 0.0000 0.2404 -0.0267 0.1004 -0.0347 -0.0201 0.0580 -0.0488 ( 66.78%) 0.8172* O 8 s( 24.15%)p 3.12( 75.44%)d 0.02( 0.41%) 0.0000 0.4912 -0.0156 -0.0016 0.7358 0.0161 0.4248 0.0093 -0.1796 -0.0008 0.0461 -0.0204 -0.0118 0.0266 -0.0260 8. (1.99993) CR ( 1) F 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 9. (1.99993) CR ( 1) F 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 10. (1.99993) CR ( 1) F 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99975) CR ( 1) C 4 s(100.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 12. (2.00000) CR ( 1) S 5 s(100.00%) 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 13. (1.99930) CR ( 2) S 5 s(100.00%)p 0.00( 0.00%) -0.0000 1.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 14. (1.99994) CR ( 3) S 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 15. (1.99994) CR ( 4) S 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 16. (1.99988) CR ( 5) S 5 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 17. (1.99989) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 18. (1.99989) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 19. (1.99989) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 20. (1.98733) LP ( 1) F 1 s( 70.50%)p 0.42( 29.49%)d 0.00( 0.00%) -0.0002 0.8397 0.0005 -0.0002 0.4421 -0.0022 0.2547 -0.0013 -0.1860 0.0002 -0.0036 0.0014 0.0008 -0.0021 0.0021 21. (1.94540) LP ( 2) F 1 s( 0.05%)p99.99( 99.88%)d 1.33( 0.07%) 0.0000 0.0221 0.0001 0.0035 -0.3242 -0.0003 -0.1865 -0.0002 -0.9268 -0.0021 0.0081 0.0171 0.0098 0.0047 -0.0138 22. (1.93476) LP ( 3) F 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 0.0000 0.0000 -0.0000 -0.4989 0.0003 0.8662 -0.0005 0.0002 0.0000 -0.0124 -0.0046 0.0079 0.0214 0.0000 23. (1.98733) LP ( 1) F 2 s( 70.50%)p 0.42( 29.49%)d 0.00( 0.00%) -0.0002 0.8397 0.0005 -0.0002 -0.4416 0.0022 0.2556 -0.0013 -0.1860 0.0002 0.0036 -0.0014 0.0008 -0.0021 0.0021 24. (1.94540) LP ( 2) F 2 s( 0.05%)p99.99( 99.88%)d 1.33( 0.07%) 0.0000 0.0221 0.0001 0.0035 0.3236 0.0003 -0.1875 -0.0002 -0.9268 -0.0021 -0.0081 -0.0171 0.0099 0.0047 -0.0138 25. (1.93476) LP ( 3) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0000 -0.0000 0.0000 0.5007 -0.0003 0.8652 -0.0005 -0.0002 -0.0000 0.0123 0.0046 0.0079 0.0214 -0.0000 26. (1.98733) LP ( 1) F 3 s( 70.50%)p 0.42( 29.49%)d 0.00( 0.00%) -0.0002 0.8397 0.0005 -0.0002 -0.0005 0.0000 -0.5103 0.0026 -0.1860 0.0002 -0.0000 -0.0000 -0.0017 0.0041 0.0021 27. (1.94540) LP ( 2) F 3 s( 0.05%)p99.99( 99.88%)d 1.33( 0.07%) 0.0000 0.0221 0.0001 0.0035 0.0006 -0.0000 0.3740 0.0003 -0.9268 -0.0021 0.0000 -0.0000 -0.0197 -0.0094 -0.0138 28. (1.93476) LP ( 3) F 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 0.0000 0.0000 -0.0000 0.9997 -0.0006 -0.0010 -0.0000 0.0002 0.0000 0.0247 0.0092 -0.0000 0.0000 0.0000 29. (1.98299) LP ( 1) O 6 s( 75.79%)p 0.32( 24.19%)d 0.00( 0.01%) -0.0002 0.8706 0.0034 0.0008 -0.0000 -0.0000 0.4766 0.0030 0.1215 0.0001 0.0000 -0.0000 -0.0055 0.0094 0.0051 30. (1.83750) LP ( 2) O 6 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 -0.0000 0.0000 0.0000 0.9988 -0.0041 -0.0000 -0.0000 0.0002 -0.0000 -0.0474 -0.0130 -0.0000 -0.0000 -0.0000 31. (1.79970) LP ( 3) O 6 s( 0.03%)p99.99( 99.72%)d 7.77( 0.25%) -0.0001 0.0177 0.0033 0.0001 0.0002 -0.0000 0.2162 -0.0003 -0.9748 0.0091 -0.0000 -0.0000 0.0452 0.0111 0.0187 32. (1.98299) LP ( 1) O 7 s( 75.79%)p 0.32( 24.19%)d 0.00( 0.01%) -0.0002 0.8706 0.0034 0.0008 0.4128 0.0026 -0.2383 -0.0015 0.1215 0.0001 0.0081 -0.0047 0.0027 -0.0047 0.0051 33. (1.83750) LP ( 2) O 7 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) -0.0000 0.0000 0.0000 -0.0000 0.4994 -0.0020 0.8650 -0.0035 -0.0002 0.0000 -0.0237 -0.0065 -0.0113 -0.0411 0.0000 34. (1.79970) LP ( 3) O 7 s( 0.03%)p99.99( 99.72%)d 7.77( 0.25%) -0.0001 0.0177 0.0033 0.0001 0.1872 -0.0003 -0.1083 0.0002 -0.9748 0.0091 0.0096 0.0391 -0.0226 -0.0055 0.0187 35. (1.98299) LP ( 1) O 8 s( 75.79%)p 0.32( 24.19%)d 0.00( 0.01%) -0.0002 0.8706 0.0034 0.0008 -0.4128 -0.0026 -0.2383 -0.0015 0.1215 0.0001 -0.0081 0.0047 0.0027 -0.0047 0.0051 36. (1.83750) LP ( 2) O 8 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 -0.4994 0.0020 0.8650 -0.0035 0.0001 -0.0000 0.0237 0.0065 -0.0113 -0.0411 -0.0000 37. (1.79970) LP ( 3) O 8 s( 0.03%)p99.99( 99.72%)d 7.77( 0.25%) -0.0001 0.0177 0.0033 0.0001 -0.1873 0.0003 -0.1080 0.0002 -0.9748 0.0091 -0.0096 -0.0391 -0.0226 -0.0056 0.0187 38. (0.00166) RY*( 1) F 1 s( 54.01%)p 0.80( 43.24%)d 0.05( 2.74%) -0.0000 -0.0005 0.7315 -0.0709 0.0005 -0.0975 0.0003 -0.0561 -0.0011 0.6479 0.1079 -0.0685 -0.0394 0.0626 -0.0751 39. (0.00093) RY*( 2) F 1 s( 30.62%)p 2.13( 65.14%)d 0.14( 4.23%) -0.0000 -0.0010 0.5279 0.1661 -0.0008 -0.3819 -0.0005 -0.2199 -0.0020 -0.6762 0.0319 -0.1640 -0.0943 0.0185 0.0718 40. (0.00040) RY*( 3) F 1 s( 0.00%)p 1.00( 64.63%)d 0.55( 35.37%) -0.0000 0.0000 -0.0000 0.0000 0.0058 -0.4012 -0.0101 0.6965 0.0000 -0.0000 -0.2824 0.0958 -0.1662 0.4870 0.0001 41. (0.00017) RY*( 4) F 1 s( 3.58%)p 0.76( 2.73%)d26.17( 93.69%) -0.0000 -0.0009 -0.0708 0.1755 -0.0051 0.0675 -0.0029 0.0385 -0.0174 0.1447 0.1041 -0.3321 -0.1917 0.0606 0.8805 42. (0.00007) RY*( 5) F 1 s( 0.00%)p 1.00( 32.74%)d 2.05( 67.26%) 43. (0.00005) RY*( 6) F 1 s( 62.77%)p 0.04( 2.45%)d 0.55( 34.78%) 44. (0.00002) RY*( 7) F 1 s( 23.39%)p 0.08( 1.82%)d 3.20( 74.79%) 45. (0.00001) RY*( 8) F 1 s( 3.54%)p 0.72( 2.54%)d26.54( 93.92%) 46. (0.00002) RY*( 9) F 1 s( 16.47%)p 4.75( 78.29%)d 0.32( 5.24%) 47. (0.00001) RY*(10) F 1 s( 5.63%)p 1.18( 6.62%)d15.59( 87.75%) 48. (0.00166) RY*( 1) F 2 s( 54.01%)p 0.80( 43.24%)d 0.05( 2.74%) 0.0000 -0.0005 0.7315 -0.0709 -0.0005 0.0974 0.0003 -0.0564 -0.0011 0.6479 -0.1082 0.0684 -0.0396 0.0621 -0.0751 49. (0.00093) RY*( 2) F 2 s( 30.62%)p 2.13( 65.14%)d 0.14( 4.23%) 0.0000 -0.0010 0.5279 0.1661 0.0008 0.3814 -0.0005 -0.2208 -0.0020 -0.6762 -0.0320 0.1637 -0.0949 0.0184 0.0718 50. (0.00040) RY*( 3) F 2 s( 0.00%)p 1.00( 64.63%)d 0.55( 35.37%) 0.0000 -0.0000 0.0000 -0.0000 -0.0059 0.4026 -0.0101 0.6957 -0.0000 0.0000 0.2805 -0.0960 -0.1661 0.4881 -0.0001 51. (0.00017) RY*( 4) F 2 s( 3.58%)p 0.76( 2.73%)d26.17( 93.69%) 0.0000 -0.0009 -0.0708 0.1755 0.0051 -0.0671 -0.0029 0.0392 -0.0174 0.1447 -0.1046 0.3321 -0.1918 0.0598 0.8805 52. (0.00007) RY*( 5) F 2 s( 0.00%)p 1.00( 32.74%)d 2.05( 67.26%) 53. (0.00005) RY*( 6) F 2 s( 62.77%)p 0.04( 2.45%)d 0.55( 34.78%) 54. (0.00002) RY*( 7) F 2 s( 23.38%)p 0.08( 1.82%)d 3.20( 74.80%) 55. (0.00001) RY*( 8) F 2 s( 3.55%)p 0.72( 2.55%)d26.48( 93.91%) 56. (0.00002) RY*( 9) F 2 s( 16.47%)p 4.76( 78.33%)d 0.32( 5.21%) 57. (0.00001) RY*(10) F 2 s( 5.63%)p 1.17( 6.59%)d15.58( 87.78%) 58. (0.00166) RY*( 1) F 3 s( 54.02%)p 0.80( 43.24%)d 0.05( 2.74%) 0.0000 -0.0005 0.7315 -0.0709 -0.0000 0.0002 -0.0006 0.1125 -0.0011 0.6479 0.0003 0.0001 0.0790 -0.1247 -0.0751 59. (0.00093) RY*( 2) F 3 s( 30.62%)p 2.13( 65.14%)d 0.14( 4.23%) 0.0000 -0.0010 0.5279 0.1661 0.0000 0.0005 0.0009 0.4407 -0.0020 -0.6762 0.0001 0.0003 0.1892 -0.0369 0.0718 60. (0.00040) RY*( 3) F 3 s( 0.00%)p 1.00( 64.63%)d 0.55( 35.37%) -0.0000 0.0000 -0.0000 0.0000 -0.0117 0.8038 0.0000 -0.0008 0.0000 -0.0000 0.5629 -0.1919 0.0001 0.0011 0.0001 61. (0.00017) RY*( 4) F 3 s( 3.58%)p 0.76( 2.73%)d26.17( 93.69%) 0.0000 -0.0009 -0.0708 0.1755 0.0000 -0.0004 0.0058 -0.0777 -0.0174 0.1447 0.0005 0.0001 0.3835 -0.1205 0.8805 62. (0.00007) RY*( 5) F 3 s( 0.00%)p 1.00( 32.74%)d 2.05( 67.26%) 63. (0.00005) RY*( 6) F 3 s( 62.77%)p 0.04( 2.45%)d 0.55( 34.78%) 64. (0.00001) RY*( 7) F 3 s( 0.00%)p 1.00( 2.70%)d35.99( 97.30%) 65. (0.00002) RY*( 8) F 3 s( 26.17%)p 0.07( 1.79%)d 2.75( 72.05%) 66. (0.00001) RY*( 9) F 3 s( 8.17%)p 0.04( 0.36%)d11.20( 91.47%) 67. (0.00002) RY*(10) F 3 s( 14.69%)p 5.75( 84.43%)d 0.06( 0.88%) 68. (0.02569) RY*( 1) C 4 s( 0.00%)p 1.00( 92.96%)d 0.08( 7.04%) -0.0000 0.0000 0.0000 0.0000 -0.1018 0.9588 0.0000 -0.0001 -0.0000 0.0000 0.2292 -0.1336 0.0000 0.0006 0.0000 69. (0.02569) RY*( 2) C 4 s( 0.00%)p 1.00( 92.96%)d 0.08( 7.04%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0001 -0.1018 0.9588 -0.0000 0.0000 -0.0006 -0.0000 -0.1336 0.2292 0.0000 70. (0.01514) RY*( 3) C 4 s( 48.11%)p 0.94( 45.25%)d 0.14( 6.63%) 0.0000 0.0658 0.6885 -0.0526 0.0000 -0.0000 0.0000 -0.0000 -0.0677 0.6693 0.0000 0.0000 -0.0000 -0.0000 0.2576 71. (0.00329) RY*( 4) C 4 s( 0.00%)p 1.00( 1.64%)d60.03( 98.36%) -0.0000 0.0000 0.0000 -0.0000 -0.0129 -0.1274 0.0000 0.0002 -0.0000 -0.0000 0.8371 0.5318 -0.0011 0.0007 -0.0000 72. (0.00329) RY*( 5) C 4 s( 0.00%)p 1.00( 1.64%)d60.03( 98.36%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0002 -0.0129 -0.1274 -0.0000 -0.0000 -0.0007 0.0011 0.5318 0.8371 -0.0000 73. (0.00311) RY*( 6) C 4 s( 31.77%)p 0.20( 6.22%)d 1.95( 62.01%) 0.0000 0.0018 0.5188 -0.2205 0.0000 0.0000 -0.0000 0.0000 -0.0104 -0.2491 -0.0000 -0.0000 -0.0000 -0.0000 -0.7875 74. (0.00142) RY*( 7) C 4 s( 50.92%)p 0.71( 36.08%)d 0.26( 13.00%) 0.0000 -0.0059 0.4823 0.5258 0.0000 0.0000 0.0000 0.0001 -0.0528 -0.5984 -0.0000 0.0000 0.0005 -0.0003 0.3605 75. (0.00139) RY*( 8) C 4 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 0.0000 0.0000 -0.0000 -0.0000 0.0533 0.2398 -0.0000 -0.0002 0.0000 0.0000 -0.4929 0.8347 -0.0006 -0.0011 -0.0000 76. (0.00139) RY*( 9) C 4 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) -0.0000 -0.0000 0.0003 0.0003 -0.0000 -0.0002 -0.0533 -0.2398 -0.0000 -0.0004 -0.0011 -0.0006 -0.8347 0.4929 0.0002 77. (0.00012) RY*(10) C 4 s( 68.84%)p 0.19( 12.93%)d 0.26( 18.24%) -0.0000 0.0169 -0.1270 0.8197 0.0000 0.0000 0.0000 0.0000 0.0153 0.3592 -0.0000 -0.0000 0.0000 -0.0000 -0.4270 78. (0.07246) RY*( 1) S 5 s( 1.46%)p18.63( 27.28%)d48.67( 71.26%) 0.0000 0.0000 0.0224 0.1189 -0.0016 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.1855 0.4882 0.0000 0.0000 -0.0000 0.0000 0.8441 79. (0.06773) RY*( 2) S 5 s( 0.00%)p 1.00( 25.99%)d 2.85( 74.01%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.1696 0.4807 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.1472 0.8476 -0.0000 80. (0.06773) RY*( 3) S 5 s( 0.00%)p 1.00( 25.99%)d 2.85( 74.01%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.1696 0.4807 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8476 -0.1472 -0.0000 -0.0000 -0.0000 81. (0.02943) RY*( 4) S 5 s( 0.00%)p 1.00( 0.73%)d99.99( 99.27%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0824 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.2202 0.9717 0.0000 -0.0000 -0.0000 82. (0.02943) RY*( 5) S 5 s( 0.00%)p 1.00( 0.73%)d99.99( 99.27%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0236 -0.0824 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9717 0.2202 0.0000 83. (0.00678) RY*( 6) S 5 s( 0.00%)p 1.00( 75.54%)d 0.32( 24.46%) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0029 0.8691 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1782 -0.4614 0.0000 84. (0.00678) RY*( 7) S 5 s( 0.00%)p 1.00( 75.54%)d 0.32( 24.46%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0029 0.8691 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.4614 0.1782 0.0000 -0.0000 -0.0000 85. (0.00202) RY*( 8) S 5 s( 71.58%)p 0.23( 16.10%)d 0.17( 12.32%) 0.0000 0.0000 0.0099 0.8258 -0.1837 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0092 0.4012 -0.0000 -0.0000 0.0000 0.0000 -0.3510 86. (0.00089) RY*( 9) S 5 s( 42.69%)p 1.11( 47.54%)d 0.23( 9.76%) 0.0000 0.0000 -0.0069 0.5464 0.3582 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0433 -0.6882 -0.0000 -0.0000 0.0000 0.0000 0.3124 87. (0.00002) RY*(10) S 5 s( 84.03%)p 0.15( 12.30%)d 0.04( 3.68%) 88. (0.00193) RY*( 1) O 6 s( 85.30%)p 0.17( 14.54%)d 0.00( 0.16%) -0.0000 0.0053 0.9233 -0.0216 -0.0000 0.0001 -0.0181 0.1699 0.0038 0.3409 0.0000 0.0000 0.0220 -0.0145 0.0303 89. (0.00073) RY*( 2) O 6 s( 8.26%)p11.01( 90.92%)d 0.10( 0.83%) 0.0000 0.0042 0.2832 0.0487 -0.0000 -0.0002 -0.0105 0.2930 -0.0078 -0.9073 -0.0000 -0.0000 0.0311 0.0833 -0.0187 90. (0.00038) RY*( 3) O 6 s( 0.00%)p 1.00( 89.76%)d 0.11( 10.24%) -0.0000 0.0000 -0.0000 -0.0000 0.0109 0.9473 -0.0000 0.0000 -0.0000 -0.0001 0.2130 -0.2388 -0.0000 0.0001 -0.0001 91. (0.00015) RY*( 4) O 6 s( 9.09%)p 2.52( 22.92%)d 7.48( 67.99%) -0.0000 0.0118 -0.1399 0.2667 -0.0000 0.0000 -0.0364 0.4654 0.0002 0.1065 0.0000 -0.0001 -0.1866 0.0862 0.7985 92. (0.00011) RY*( 5) O 6 s( 2.93%)p11.62( 34.04%)d21.51( 63.03%) -0.0000 -0.0119 0.1437 0.0922 -0.0000 -0.0000 0.0293 -0.5515 0.0168 -0.1874 0.0001 -0.0003 0.2100 -0.6138 0.4576 93. (0.00008) RY*( 6) O 6 s( 0.00%)p 1.00( 3.98%)d24.15( 96.02%) 94. (0.00004) RY*( 7) O 6 s( 0.00%)p 1.00( 6.51%)d14.37( 93.49%) 95. (0.00002) RY*( 8) O 6 s( 1.27%)p 7.94( 10.10%)d69.70( 88.63%) 96. (0.00002) RY*( 9) O 6 s( 82.13%)p 0.01( 1.07%)d 0.20( 16.80%) 97. (0.00001) RY*(10) O 6 s( 11.05%)p 2.45( 27.06%)d 5.60( 61.89%) 98. (0.00193) RY*( 1) O 7 s( 85.30%)p 0.17( 14.54%)d 0.00( 0.16%) 0.0000 0.0053 0.9233 -0.0216 -0.0157 0.1471 0.0091 -0.0850 0.0038 0.3409 -0.0126 0.0191 -0.0110 0.0073 0.0303 99. (0.00073) RY*( 2) O 7 s( 8.26%)p11.01( 90.92%)d 0.10( 0.83%) 0.0000 0.0042 0.2832 0.0487 -0.0091 0.2539 0.0053 -0.1464 -0.0078 -0.9073 0.0721 0.0270 -0.0155 -0.0416 -0.0187 100. (0.00038) RY*( 3) O 7 s( 0.00%)p 1.00( 89.76%)d 0.11( 10.24%) 0.0000 -0.0000 0.0000 0.0000 0.0054 0.4736 0.0094 0.8205 0.0000 0.0001 0.1065 -0.1194 -0.2068 0.1845 0.0001 101. (0.00015) RY*( 4) O 7 s( 9.09%)p 2.52( 22.92%)d 7.48( 67.99%) 0.0000 0.0118 -0.1399 0.2667 -0.0315 0.4030 0.0182 -0.2327 0.0002 0.1065 0.0746 -0.1615 0.0934 -0.0431 0.7985 102. (0.00011) RY*( 5) O 7 s( 2.93%)p11.62( 34.04%)d21.51( 63.03%) -0.0000 -0.0119 0.1437 0.0922 0.0254 -0.4776 -0.0146 0.2758 0.0168 -0.1874 -0.5316 0.1821 -0.1048 0.3068 0.4576 103. (0.00008) RY*( 6) O 7 s( 0.00%)p 1.00( 3.98%)d24.15( 96.02%) 104. (0.00004) RY*( 7) O 7 s( 0.00%)p 1.00( 6.51%)d14.37( 93.49%) 105. (0.00002) RY*( 8) O 7 s( 83.14%)p 0.01( 1.13%)d 0.19( 15.72%) 106. (0.00001) RY*( 9) O 7 s( 10.47%)p 3.07( 32.15%)d 5.48( 57.37%) 107. (0.00002) RY*(10) O 7 s( 0.84%)p 5.91( 4.94%)d99.99( 94.23%) 108. (0.00193) RY*( 1) O 8 s( 85.30%)p 0.17( 14.54%)d 0.00( 0.16%) -0.0000 0.0053 0.9233 -0.0216 0.0157 -0.1471 0.0091 -0.0849 0.0038 0.3409 0.0126 -0.0191 -0.0110 0.0073 0.0303 109. (0.00073) RY*( 2) O 8 s( 8.26%)p11.01( 90.92%)d 0.10( 0.83%) 0.0000 0.0042 0.2832 0.0487 0.0091 -0.2537 0.0053 -0.1466 -0.0078 -0.9073 -0.0721 -0.0269 -0.0156 -0.0416 -0.0187 110. (0.00038) RY*( 3) O 8 s( 0.00%)p 1.00( 89.76%)d 0.11( 10.24%) -0.0000 0.0000 -0.0000 -0.0000 -0.0054 -0.4737 0.0094 0.8204 -0.0000 -0.0001 -0.1066 0.1194 -0.2068 0.1845 -0.0001 111. (0.00015) RY*( 4) O 8 s( 9.09%)p 2.52( 22.92%)d 7.48( 67.99%) -0.0000 0.0118 -0.1399 0.2667 0.0315 -0.4030 0.0182 -0.2326 0.0002 0.1065 -0.0746 0.1616 0.0932 -0.0431 0.7985 112. (0.00011) RY*( 5) O 8 s( 2.93%)p11.62( 34.04%)d21.51( 63.03%) -0.0000 -0.0119 0.1437 0.0922 -0.0254 0.4776 -0.0147 0.2758 0.0168 -0.1874 0.5315 -0.1818 -0.1053 0.3070 0.4576 113. (0.00008) RY*( 6) O 8 s( 0.00%)p 1.00( 3.98%)d24.15( 96.02%) 114. (0.00004) RY*( 7) O 8 s( 0.00%)p 1.00( 6.51%)d14.37( 93.49%) 115. (0.00002) RY*( 8) O 8 s( 83.14%)p 0.01( 1.13%)d 0.19( 15.72%) 116. (0.00001) RY*( 9) O 8 s( 10.47%)p 3.07( 32.15%)d 5.48( 57.37%) 117. (0.00002) RY*(10) O 8 s( 0.84%)p 5.91( 4.94%)d99.99( 94.23%) 118. (0.11470) BD*( 1) F 1 - C 4 ( 25.94%) 0.5093* F 1 s( 29.44%)p 2.39( 70.48%)d 0.00( 0.08%) 0.0000 0.5425 -0.0045 0.0005 -0.6706 0.0016 -0.3863 0.0009 0.3253 -0.0002 0.0190 -0.0146 -0.0084 0.0110 -0.0090 ( 74.06%) -0.8606* C 4 s( 23.24%)p 3.28( 76.31%)d 0.02( 0.44%) -0.0001 0.4799 -0.0454 -0.0063 0.7027 0.0592 0.4048 0.0341 -0.3162 -0.0275 0.0429 -0.0365 -0.0210 0.0249 -0.0141 119. (0.11470) BD*( 1) F 2 - C 4 ( 25.94%) 0.5093* F 2 s( 29.44%)p 2.39( 70.48%)d 0.00( 0.08%) -0.0000 -0.5425 0.0045 -0.0005 -0.6699 0.0016 0.3876 -0.0009 -0.3253 0.0002 0.0190 -0.0146 0.0084 -0.0109 0.0090 ( 74.06%) -0.8606* C 4 s( 23.24%)p 3.28( 76.31%)d 0.02( 0.44%) 0.0001 -0.4799 0.0454 0.0063 0.7020 0.0592 -0.4062 -0.0342 0.3162 0.0275 0.0430 -0.0364 0.0211 -0.0247 0.0141 120. (0.11470) BD*( 1) F 3 - C 4 ( 25.94%) 0.5093* F 3 s( 29.44%)p 2.39( 70.48%)d 0.00( 0.08%) -0.0000 -0.5425 0.0045 -0.0005 -0.0007 0.0000 -0.7739 0.0018 -0.3253 0.0002 -0.0000 -0.0000 -0.0168 0.0219 0.0090 ( 74.06%) -0.8606* C 4 s( 23.24%)p 3.28( 76.31%)d 0.02( 0.44%) 0.0001 -0.4799 0.0454 0.0063 0.0008 0.0001 0.8110 0.0684 0.3162 0.0275 -0.0001 -0.0000 -0.0421 0.0496 0.0141 121. (0.34678) BD*( 1) C 4 - S 5 ( 40.44%) 0.6360* C 4 s( 30.63%)p 2.26( 69.30%)d 0.00( 0.07%) -0.0000 -0.5517 -0.0437 -0.0040 -0.0000 0.0000 0.0000 -0.0000 -0.8321 0.0246 -0.0000 -0.0000 0.0000 0.0000 -0.0257 ( 59.56%) -0.7717* S 5 s( 18.50%)p 4.28( 79.23%)d 0.12( 2.27%) 0.0000 -0.0001 -0.4276 -0.0467 -0.0016 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0001 0.8889 -0.0462 0.0000 -0.0000 0.0000 -0.0000 -0.1507 122. (0.19025) BD*( 1) S 5 - O 6 ( 66.78%) 0.8172* S 5 s( 27.24%)p 2.61( 71.01%)d 0.06( 1.74%) -0.0000 -0.0001 0.5217 -0.0171 -0.0016 -0.0000 0.0000 -0.0000 0.0000 0.8044 -0.0671 0.0000 0.2404 -0.0267 0.0000 -0.0000 0.0401 -0.1160 -0.0488 ( 33.22%) -0.5764* O 6 s( 24.15%)p 3.12( 75.44%)d 0.02( 0.41%) 0.0000 0.4912 -0.0156 -0.0016 0.0000 -0.0000 -0.8496 -0.0186 -0.1796 -0.0008 -0.0000 -0.0000 0.0235 -0.0532 -0.0260 123. (0.19025) BD*( 1) S 5 - O 7 ( 66.78%) 0.8172* S 5 s( 27.24%)p 2.61( 71.01%)d 0.06( 1.74%) -0.0000 -0.0001 0.5217 -0.0171 -0.0016 0.0000 0.6967 -0.0581 -0.0000 -0.4022 0.0335 0.0000 0.2404 -0.0267 -0.1004 0.0347 -0.0201 0.0580 -0.0488 ( 33.22%) -0.5764* O 7 s( 24.15%)p 3.12( 75.44%)d 0.02( 0.41%) 0.0000 0.4912 -0.0156 -0.0016 -0.7358 -0.0161 0.4248 0.0093 -0.1796 -0.0008 -0.0461 0.0204 -0.0118 0.0266 -0.0260 124. (0.19025) BD*( 1) S 5 - O 8 ( 66.78%) 0.8172* S 5 s( 27.24%)p 2.61( 71.01%)d 0.06( 1.74%) -0.0000 -0.0001 0.5217 -0.0171 -0.0016 -0.0000 -0.6967 0.0581 -0.0000 -0.4022 0.0335 0.0000 0.2404 -0.0267 0.1004 -0.0347 -0.0201 0.0580 -0.0488 ( 33.22%) -0.5764* O 8 s( 24.15%)p 3.12( 75.44%)d 0.02( 0.41%) 0.0000 0.4912 -0.0156 -0.0016 0.7358 0.0161 0.4248 0.0093 -0.1796 -0.0008 0.0461 -0.0204 -0.0118 0.0266 -0.0260 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 5. BD ( 1) S 5 - O 6 77.6 90.0 73.8 90.0 3.7 -- -- -- 6. BD ( 1) S 5 - O 7 77.6 330.0 73.8 330.0 3.7 -- -- -- 7. BD ( 1) S 5 - O 8 77.6 210.0 73.8 210.0 3.7 -- -- -- 20. LP ( 1) F 1 -- -- 110.1 29.9 -- -- -- -- 21. LP ( 2) F 1 -- -- 158.0 209.9 -- -- -- -- 22. LP ( 3) F 1 -- -- 90.0 119.9 -- -- -- -- 23. LP ( 1) F 2 -- -- 110.1 149.9 -- -- -- -- 24. LP ( 2) F 2 -- -- 158.0 329.9 -- -- -- -- 25. LP ( 3) F 2 -- -- 90.0 59.9 -- -- -- -- 26. LP ( 1) F 3 -- -- 110.1 269.9 -- -- -- -- 27. LP ( 2) F 3 -- -- 158.0 89.9 -- -- -- -- 28. LP ( 3) F 3 -- -- 90.0 359.9 -- -- -- -- 30. LP ( 2) O 6 -- -- 90.0 0.0 -- -- -- -- 31. LP ( 3) O 6 -- -- 167.4 90.0 -- -- -- -- 33. LP ( 2) O 7 -- -- 90.0 60.0 -- -- -- -- 34. LP ( 3) O 7 -- -- 167.4 330.0 -- -- -- -- 36. LP ( 2) O 8 -- -- 90.0 120.0 -- -- -- -- 37. LP ( 3) O 8 -- -- 167.4 210.0 -- -- -- -- 122. BD*( 1) S 5 - O 6 77.6 90.0 73.8 90.0 3.7 -- -- -- 123. BD*( 1) S 5 - O 7 77.6 330.0 73.8 330.0 3.7 -- -- -- 124. BD*( 1) S 5 - O 8 77.6 210.0 73.8 210.0 3.7 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) F 1 - C 4 / 68. RY*( 1) C 4 0.84 1.83 0.035 1. BD ( 1) F 1 - C 4 /119. BD*( 1) F 2 - C 4 1.47 1.25 0.039 1. BD ( 1) F 1 - C 4 /120. BD*( 1) F 3 - C 4 1.47 1.25 0.039 2. BD ( 1) F 2 - C 4 / 68. RY*( 1) C 4 0.84 1.83 0.035 2. BD ( 1) F 2 - C 4 /118. BD*( 1) F 1 - C 4 1.47 1.25 0.039 2. BD ( 1) F 2 - C 4 /120. BD*( 1) F 3 - C 4 1.47 1.25 0.039 3. BD ( 1) F 3 - C 4 / 69. RY*( 2) C 4 1.12 1.83 0.041 3. BD ( 1) F 3 - C 4 /118. BD*( 1) F 1 - C 4 1.47 1.25 0.039 3. BD ( 1) F 3 - C 4 /119. BD*( 1) F 2 - C 4 1.47 1.25 0.039 4. BD ( 1) C 4 - S 5 / 78. RY*( 1) S 5 2.37 1.37 0.051 4. BD ( 1) C 4 - S 5 /118. BD*( 1) F 1 - C 4 1.06 0.85 0.027 4. BD ( 1) C 4 - S 5 /119. BD*( 1) F 2 - C 4 1.06 0.85 0.027 4. BD ( 1) C 4 - S 5 /120. BD*( 1) F 3 - C 4 1.06 0.85 0.027 4. BD ( 1) C 4 - S 5 /121. BD*( 1) C 4 - S 5 1.05 0.74 0.027 4. BD ( 1) C 4 - S 5 /122. BD*( 1) S 5 - O 6 2.98 0.95 0.050 4. BD ( 1) C 4 - S 5 /123. BD*( 1) S 5 - O 7 2.98 0.95 0.050 4. BD ( 1) C 4 - S 5 /124. BD*( 1) S 5 - O 8 2.98 0.95 0.050 5. BD ( 1) S 5 - O 6 / 79. RY*( 2) S 5 1.13 1.79 0.041 5. BD ( 1) S 5 - O 6 /120. BD*( 1) F 3 - C 4 0.97 1.11 0.030 5. BD ( 1) S 5 - O 6 /121. BD*( 1) C 4 - S 5 1.94 1.00 0.043 5. BD ( 1) S 5 - O 6 /122. BD*( 1) S 5 - O 6 0.69 1.22 0.027 5. BD ( 1) S 5 - O 6 /123. BD*( 1) S 5 - O 7 2.72 1.22 0.054 5. BD ( 1) S 5 - O 6 /124. BD*( 1) S 5 - O 8 2.72 1.22 0.054 6. BD ( 1) S 5 - O 7 / 80. RY*( 3) S 5 0.85 1.79 0.035 6. BD ( 1) S 5 - O 7 /119. BD*( 1) F 2 - C 4 0.97 1.11 0.030 6. BD ( 1) S 5 - O 7 /121. BD*( 1) C 4 - S 5 1.94 1.00 0.043 6. BD ( 1) S 5 - O 7 /122. BD*( 1) S 5 - O 6 2.72 1.22 0.054 6. BD ( 1) S 5 - O 7 /123. BD*( 1) S 5 - O 7 0.69 1.22 0.027 6. BD ( 1) S 5 - O 7 /124. BD*( 1) S 5 - O 8 2.72 1.22 0.054 7. BD ( 1) S 5 - O 8 / 80. RY*( 3) S 5 0.85 1.79 0.035 7. BD ( 1) S 5 - O 8 /118. BD*( 1) F 1 - C 4 0.97 1.11 0.030 7. BD ( 1) S 5 - O 8 /121. BD*( 1) C 4 - S 5 1.94 1.00 0.043 7. BD ( 1) S 5 - O 8 /122. BD*( 1) S 5 - O 6 2.72 1.22 0.054 7. BD ( 1) S 5 - O 8 /123. BD*( 1) S 5 - O 7 2.72 1.22 0.054 7. BD ( 1) S 5 - O 8 /124. BD*( 1) S 5 - O 8 0.69 1.22 0.027 8. CR ( 1) F 1 / 68. RY*( 1) C 4 2.20 25.25 0.212 8. CR ( 1) F 1 / 69. RY*( 2) C 4 0.73 25.25 0.122 8. CR ( 1) F 1 / 70. RY*( 3) C 4 0.85 25.31 0.132 9. CR ( 1) F 2 / 68. RY*( 1) C 4 2.20 25.25 0.212 9. CR ( 1) F 2 / 69. RY*( 2) C 4 0.74 25.25 0.122 9. CR ( 1) F 2 / 70. RY*( 3) C 4 0.85 25.31 0.132 10. CR ( 1) F 3 / 69. RY*( 2) C 4 2.93 25.25 0.245 10. CR ( 1) F 3 / 70. RY*( 3) C 4 0.85 25.31 0.132 11. CR ( 1) C 4 / 78. RY*( 1) S 5 0.58 11.10 0.073 13. CR ( 2) S 5 / 70. RY*( 3) C 4 0.64 10.32 0.073 13. CR ( 2) S 5 /121. BD*( 1) C 4 - S 5 0.61 9.57 0.075 13. CR ( 2) S 5 /122. BD*( 1) S 5 - O 6 1.54 9.79 0.115 13. CR ( 2) S 5 /123. BD*( 1) S 5 - O 7 1.54 9.79 0.115 13. CR ( 2) S 5 /124. BD*( 1) S 5 - O 8 1.54 9.79 0.115 17. CR ( 1) O 6 / 79. RY*( 2) S 5 1.38 19.80 0.150 17. CR ( 1) O 6 / 83. RY*( 6) S 5 0.68 19.55 0.103 18. CR ( 1) O 7 / 80. RY*( 3) S 5 1.04 19.80 0.130 18. CR ( 1) O 7 / 84. RY*( 7) S 5 0.51 19.55 0.089 19. CR ( 1) O 8 / 80. RY*( 3) S 5 1.04 19.80 0.130 19. CR ( 1) O 8 / 84. RY*( 7) S 5 0.51 19.55 0.089 20. LP ( 1) F 1 / 68. RY*( 1) C 4 6.54 1.85 0.099 20. LP ( 1) F 1 / 69. RY*( 2) C 4 2.17 1.85 0.057 20. LP ( 1) F 1 / 70. RY*( 3) C 4 3.38 1.91 0.072 20. LP ( 1) F 1 /121. BD*( 1) C 4 - S 5 0.57 1.16 0.025 21. LP ( 2) F 1 / 70. RY*( 3) C 4 0.99 1.28 0.032 21. LP ( 2) F 1 / 71. RY*( 4) C 4 0.62 2.49 0.035 21. LP ( 2) F 1 /119. BD*( 1) F 2 - C 4 4.70 0.64 0.050 21. LP ( 2) F 1 /120. BD*( 1) F 3 - C 4 4.70 0.64 0.050 21. LP ( 2) F 1 /121. BD*( 1) C 4 - S 5 8.17 0.53 0.063 21. LP ( 2) F 1 /124. BD*( 1) S 5 - O 8 0.56 0.75 0.019 22. LP ( 3) F 1 / 69. RY*( 2) C 4 0.93 1.22 0.030 22. LP ( 3) F 1 / 72. RY*( 5) C 4 1.29 2.49 0.051 22. LP ( 3) F 1 /119. BD*( 1) F 2 - C 4 10.98 0.64 0.076 22. LP ( 3) F 1 /120. BD*( 1) F 3 - C 4 10.99 0.64 0.076 23. LP ( 1) F 2 / 68. RY*( 1) C 4 6.53 1.85 0.099 23. LP ( 1) F 2 / 69. RY*( 2) C 4 2.19 1.85 0.057 23. LP ( 1) F 2 / 70. RY*( 3) C 4 3.38 1.91 0.072 23. LP ( 1) F 2 /121. BD*( 1) C 4 - S 5 0.57 1.16 0.025 24. LP ( 2) F 2 / 70. RY*( 3) C 4 0.99 1.28 0.032 24. LP ( 2) F 2 / 71. RY*( 4) C 4 0.62 2.49 0.036 24. LP ( 2) F 2 /118. BD*( 1) F 1 - C 4 4.70 0.64 0.050 24. LP ( 2) F 2 /120. BD*( 1) F 3 - C 4 4.70 0.64 0.050 24. LP ( 2) F 2 /121. BD*( 1) C 4 - S 5 8.17 0.53 0.063 24. LP ( 2) F 2 /123. BD*( 1) S 5 - O 7 0.56 0.75 0.019 25. LP ( 3) F 2 / 69. RY*( 2) C 4 0.93 1.22 0.030 25. LP ( 3) F 2 / 72. RY*( 5) C 4 1.29 2.49 0.051 25. LP ( 3) F 2 /118. BD*( 1) F 1 - C 4 10.99 0.64 0.076 25. LP ( 3) F 2 /120. BD*( 1) F 3 - C 4 10.98 0.64 0.076 26. LP ( 1) F 3 / 69. RY*( 2) C 4 8.72 1.85 0.114 26. LP ( 1) F 3 / 70. RY*( 3) C 4 3.38 1.91 0.072 26. LP ( 1) F 3 /121. BD*( 1) C 4 - S 5 0.57 1.16 0.025 27. LP ( 2) F 3 / 70. RY*( 3) C 4 0.99 1.28 0.032 27. LP ( 2) F 3 / 72. RY*( 5) C 4 0.82 2.49 0.041 27. LP ( 2) F 3 /118. BD*( 1) F 1 - C 4 4.70 0.64 0.050 27. LP ( 2) F 3 /119. BD*( 1) F 2 - C 4 4.70 0.64 0.050 27. LP ( 2) F 3 /121. BD*( 1) C 4 - S 5 8.17 0.53 0.063 27. LP ( 2) F 3 /122. BD*( 1) S 5 - O 6 0.56 0.75 0.019 28. LP ( 3) F 3 / 68. RY*( 1) C 4 1.24 1.22 0.035 28. LP ( 3) F 3 / 71. RY*( 4) C 4 1.72 2.49 0.059 28. LP ( 3) F 3 /118. BD*( 1) F 1 - C 4 10.98 0.64 0.076 28. LP ( 3) F 3 /119. BD*( 1) F 2 - C 4 10.99 0.64 0.076 29. LP ( 1) O 6 / 79. RY*( 2) S 5 0.59 1.64 0.028 29. LP ( 1) O 6 / 83. RY*( 6) S 5 2.87 1.38 0.056 29. LP ( 1) O 6 / 85. RY*( 8) S 5 0.73 1.81 0.033 29. LP ( 1) O 6 /123. BD*( 1) S 5 - O 7 1.03 1.07 0.031 29. LP ( 1) O 6 /124. BD*( 1) S 5 - O 8 1.03 1.07 0.031 30. LP ( 2) O 6 / 80. RY*( 3) S 5 8.91 1.13 0.092 30. LP ( 2) O 6 / 81. RY*( 4) S 5 1.88 1.11 0.042 30. LP ( 2) O 6 / 84. RY*( 7) S 5 1.17 0.87 0.030 30. LP ( 2) O 6 / 93. RY*( 6) O 6 0.78 2.18 0.038 30. LP ( 2) O 6 /123. BD*( 1) S 5 - O 7 16.52 0.56 0.087 30. LP ( 2) O 6 /124. BD*( 1) S 5 - O 8 16.52 0.56 0.087 31. LP ( 3) O 6 / 69. RY*( 2) C 4 0.52 1.04 0.022 31. LP ( 3) O 6 / 78. RY*( 1) S 5 3.39 0.98 0.053 31. LP ( 3) O 6 / 82. RY*( 5) S 5 8.95 1.11 0.093 31. LP ( 3) O 6 / 95. RY*( 8) O 6 0.62 2.24 0.035 31. LP ( 3) O 6 /120. BD*( 1) F 3 - C 4 2.12 0.46 0.028 31. LP ( 3) O 6 /121. BD*( 1) C 4 - S 5 23.46 0.35 0.084 31. LP ( 3) O 6 /123. BD*( 1) S 5 - O 7 3.76 0.57 0.041 31. LP ( 3) O 6 /124. BD*( 1) S 5 - O 8 3.76 0.57 0.041 32. LP ( 1) O 7 / 83. RY*( 6) S 5 0.72 1.38 0.028 32. LP ( 1) O 7 / 84. RY*( 7) S 5 2.15 1.38 0.049 32. LP ( 1) O 7 / 85. RY*( 8) S 5 0.73 1.81 0.033 32. LP ( 1) O 7 /122. BD*( 1) S 5 - O 6 1.03 1.07 0.031 32. LP ( 1) O 7 /124. BD*( 1) S 5 - O 8 1.03 1.07 0.031 33. LP ( 2) O 7 / 79. RY*( 2) S 5 6.68 1.13 0.080 33. LP ( 2) O 7 / 80. RY*( 3) S 5 2.23 1.13 0.046 33. LP ( 2) O 7 / 82. RY*( 5) S 5 1.41 1.11 0.037 33. LP ( 2) O 7 / 83. RY*( 6) S 5 0.88 0.87 0.026 33. LP ( 2) O 7 /103. RY*( 6) O 7 0.78 2.18 0.038 33. LP ( 2) O 7 /122. BD*( 1) S 5 - O 6 16.52 0.56 0.087 33. LP ( 2) O 7 /124. BD*( 1) S 5 - O 8 16.52 0.56 0.087 34. LP ( 3) O 7 / 78. RY*( 1) S 5 3.39 0.98 0.053 34. LP ( 3) O 7 / 81. RY*( 4) S 5 6.71 1.11 0.081 34. LP ( 3) O 7 / 82. RY*( 5) S 5 2.24 1.11 0.047 34. LP ( 3) O 7 /107. RY*( 10) O 7 0.71 2.23 0.038 34. LP ( 3) O 7 /119. BD*( 1) F 2 - C 4 2.12 0.46 0.028 34. LP ( 3) O 7 /121. BD*( 1) C 4 - S 5 23.46 0.35 0.084 34. LP ( 3) O 7 /122. BD*( 1) S 5 - O 6 3.76 0.57 0.041 34. LP ( 3) O 7 /124. BD*( 1) S 5 - O 8 3.76 0.57 0.041 35. LP ( 1) O 8 / 83. RY*( 6) S 5 0.72 1.38 0.028 35. LP ( 1) O 8 / 84. RY*( 7) S 5 2.15 1.38 0.049 35. LP ( 1) O 8 / 85. RY*( 8) S 5 0.73 1.81 0.033 35. LP ( 1) O 8 /122. BD*( 1) S 5 - O 6 1.03 1.07 0.031 35. LP ( 1) O 8 /123. BD*( 1) S 5 - O 7 1.03 1.07 0.031 36. LP ( 2) O 8 / 79. RY*( 2) S 5 6.68 1.13 0.080 36. LP ( 2) O 8 / 80. RY*( 3) S 5 2.23 1.13 0.046 36. LP ( 2) O 8 / 82. RY*( 5) S 5 1.41 1.11 0.037 36. LP ( 2) O 8 / 83. RY*( 6) S 5 0.88 0.87 0.026 36. LP ( 2) O 8 /113. RY*( 6) O 8 0.78 2.18 0.038 36. LP ( 2) O 8 /122. BD*( 1) S 5 - O 6 16.52 0.56 0.087 36. LP ( 2) O 8 /123. BD*( 1) S 5 - O 7 16.52 0.56 0.087 37. LP ( 3) O 8 / 78. RY*( 1) S 5 3.39 0.98 0.053 37. LP ( 3) O 8 / 81. RY*( 4) S 5 6.71 1.11 0.081 37. LP ( 3) O 8 / 82. RY*( 5) S 5 2.24 1.11 0.047 37. LP ( 3) O 8 /117. RY*( 10) O 8 0.71 2.23 0.038 37. LP ( 3) O 8 /118. BD*( 1) F 1 - C 4 2.12 0.46 0.028 37. LP ( 3) O 8 /121. BD*( 1) C 4 - S 5 23.46 0.35 0.084 37. LP ( 3) O 8 /122. BD*( 1) S 5 - O 6 3.76 0.57 0.041 37. LP ( 3) O 8 /123. BD*( 1) S 5 - O 7 3.76 0.57 0.041 118. BD*( 1) F 1 - C 4 / 38. RY*( 1) F 1 0.51 1.85 0.114 118. BD*( 1) F 1 - C 4 / 68. RY*( 1) C 4 1.26 0.58 0.091 118. BD*( 1) F 1 - C 4 / 75. RY*( 8) C 4 0.77 2.10 0.149 118. BD*( 1) F 1 - C 4 /122. BD*( 1) S 5 - O 6 0.65 0.11 0.019 118. BD*( 1) F 1 - C 4 /123. BD*( 1) S 5 - O 7 0.65 0.11 0.019 118. BD*( 1) F 1 - C 4 /124. BD*( 1) S 5 - O 8 3.29 0.11 0.043 119. BD*( 1) F 2 - C 4 / 48. RY*( 1) F 2 0.51 1.85 0.114 119. BD*( 1) F 2 - C 4 / 68. RY*( 1) C 4 1.26 0.58 0.091 119. BD*( 1) F 2 - C 4 / 75. RY*( 8) C 4 0.77 2.10 0.149 119. BD*( 1) F 2 - C 4 /122. BD*( 1) S 5 - O 6 0.65 0.11 0.019 119. BD*( 1) F 2 - C 4 /123. BD*( 1) S 5 - O 7 3.29 0.11 0.043 119. BD*( 1) F 2 - C 4 /124. BD*( 1) S 5 - O 8 0.65 0.11 0.019 120. BD*( 1) F 3 - C 4 / 58. RY*( 1) F 3 0.51 1.85 0.114 120. BD*( 1) F 3 - C 4 / 69. RY*( 2) C 4 1.68 0.58 0.105 120. BD*( 1) F 3 - C 4 / 76. RY*( 9) C 4 1.03 2.10 0.172 120. BD*( 1) F 3 - C 4 /122. BD*( 1) S 5 - O 6 3.29 0.11 0.043 120. BD*( 1) F 3 - C 4 /123. BD*( 1) S 5 - O 7 0.65 0.11 0.019 120. BD*( 1) F 3 - C 4 /124. BD*( 1) S 5 - O 8 0.65 0.11 0.019 121. BD*( 1) C 4 - S 5 / 73. RY*( 6) C 4 1.00 1.88 0.093 121. BD*( 1) C 4 - S 5 / 78. RY*( 1) S 5 13.72 0.63 0.182 121. BD*( 1) C 4 - S 5 / 85. RY*( 8) S 5 1.04 0.96 0.068 121. BD*( 1) C 4 - S 5 /118. BD*( 1) F 1 - C 4 0.50 0.11 0.014 121. BD*( 1) C 4 - S 5 /119. BD*( 1) F 2 - C 4 0.50 0.11 0.014 121. BD*( 1) C 4 - S 5 /120. BD*( 1) F 3 - C 4 0.50 0.11 0.014 122. BD*( 1) S 5 - O 6 / 78. RY*( 1) S 5 5.82 0.42 0.121 122. BD*( 1) S 5 - O 6 / 79. RY*( 2) S 5 23.01 0.57 0.285 122. BD*( 1) S 5 - O 6 / 82. RY*( 5) S 5 1.09 0.55 0.066 122. BD*( 1) S 5 - O 6 / 83. RY*( 6) S 5 2.48 0.31 0.079 122. BD*( 1) S 5 - O 6 / 86. RY*( 9) S 5 0.84 0.48 0.058 122. BD*( 1) S 5 - O 6 / 88. RY*( 1) O 6 0.54 1.56 0.083 122. BD*( 1) S 5 - O 6 / 91. RY*( 4) O 6 0.60 1.46 0.085 122. BD*( 1) S 5 - O 6 / 92. RY*( 5) O 6 0.56 1.29 0.078 123. BD*( 1) S 5 - O 7 / 78. RY*( 1) S 5 5.82 0.42 0.121 123. BD*( 1) S 5 - O 7 / 79. RY*( 2) S 5 5.75 0.57 0.142 123. BD*( 1) S 5 - O 7 / 80. RY*( 3) S 5 17.26 0.57 0.246 123. BD*( 1) S 5 - O 7 / 81. RY*( 4) S 5 0.82 0.55 0.057 123. BD*( 1) S 5 - O 7 / 83. RY*( 6) S 5 0.62 0.31 0.040 123. BD*( 1) S 5 - O 7 / 84. RY*( 7) S 5 1.86 0.31 0.069 123. BD*( 1) S 5 - O 7 / 86. RY*( 9) S 5 0.84 0.48 0.058 123. BD*( 1) S 5 - O 7 / 98. RY*( 1) O 7 0.54 1.56 0.083 123. BD*( 1) S 5 - O 7 /101. RY*( 4) O 7 0.60 1.46 0.085 123. BD*( 1) S 5 - O 7 /102. RY*( 5) O 7 0.56 1.29 0.078 124. BD*( 1) S 5 - O 8 / 78. RY*( 1) S 5 5.82 0.42 0.121 124. BD*( 1) S 5 - O 8 / 79. RY*( 2) S 5 5.75 0.57 0.142 124. BD*( 1) S 5 - O 8 / 80. RY*( 3) S 5 17.26 0.57 0.246 124. BD*( 1) S 5 - O 8 / 81. RY*( 4) S 5 0.82 0.55 0.057 124. BD*( 1) S 5 - O 8 / 83. RY*( 6) S 5 0.62 0.31 0.040 124. BD*( 1) S 5 - O 8 / 84. RY*( 7) S 5 1.86 0.31 0.069 124. BD*( 1) S 5 - O 8 / 86. RY*( 9) S 5 0.84 0.48 0.058 124. BD*( 1) S 5 - O 8 /108. RY*( 1) O 8 0.54 1.56 0.083 124. BD*( 1) S 5 - O 8 /111. RY*( 4) O 8 0.60 1.46 0.085 124. BD*( 1) S 5 - O 8 /112. RY*( 5) O 8 0.56 1.29 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CF3O3S) 1. BD ( 1) F 1 - C 4 1.99401 -0.88650 120(g),119(g),68(g) 2. BD ( 1) F 2 - C 4 1.99401 -0.88650 118(g),120(g),68(g) 3. BD ( 1) F 3 - C 4 1.99401 -0.88650 119(g),118(g),69(g) 4. BD ( 1) C 4 - S 5 1.96380 -0.48356 122(g),123(g),124(g),78(g) 121(g),118(g),119(g),120(g) 5. BD ( 1) S 5 - O 6 1.98238 -0.74554 123(g),124(g),121(g),79(g) 120(v),122(g) 6. BD ( 1) S 5 - O 7 1.98238 -0.74554 122(g),124(g),121(g),119(v) 80(g),123(g) 7. BD ( 1) S 5 - O 8 1.98238 -0.74554 122(g),123(g),121(g),118(v) 80(g),124(g) 8. CR ( 1) F 1 1.99993 -24.30835 68(v),70(v),69(v) 9. CR ( 1) F 2 1.99993 -24.30835 68(v),70(v),69(v) 10. CR ( 1) F 3 1.99993 -24.30835 69(v),70(v) 11. CR ( 1) C 4 1.99975 -10.20987 78(v) 12. CR ( 1) S 5 2.00000 -87.35367 13. CR ( 2) S 5 1.99930 -9.31486 122(g),123(g),124(g),121(g) 70(v) 14. CR ( 3) S 5 1.99994 -5.89701 15. CR ( 4) S 5 1.99994 -5.89701 16. CR ( 5) S 5 1.99988 -5.90193 17. CR ( 1) O 6 1.99989 -18.76376 79(v),83(v) 18. CR ( 1) O 7 1.99989 -18.76376 80(v),84(v) 19. CR ( 1) O 8 1.99989 -18.76376 80(v),84(v) 20. LP ( 1) F 1 1.98733 -0.90910 68(v),70(v),69(v),121(v) 21. LP ( 2) F 1 1.94540 -0.27581 121(v),119(v),120(v),70(v) 71(v),124(r) 22. LP ( 3) F 1 1.93476 -0.27417 120(v),119(v),72(v),69(v) 23. LP ( 1) F 2 1.98733 -0.90910 68(v),70(v),69(v),121(v) 24. LP ( 2) F 2 1.94540 -0.27581 121(v),120(v),118(v),70(v) 71(v),123(r) 25. LP ( 3) F 2 1.93476 -0.27417 118(v),120(v),72(v),69(v) 26. LP ( 1) F 3 1.98733 -0.90910 69(v),70(v),121(v) 27. LP ( 2) F 3 1.94540 -0.27581 121(v),118(v),119(v),70(v) 72(v),122(r) 28. LP ( 3) F 3 1.93476 -0.27417 119(v),118(v),71(v),68(v) 29. LP ( 1) O 6 1.98299 -0.59430 83(v),123(v),124(v),85(v) 79(v) 30. LP ( 2) O 6 1.83750 -0.09096 123(v),124(v),80(v),81(v) 84(v),93(g) 31. LP ( 3) O 6 1.79970 -0.09415 121(v),82(v),124(v),123(v) 78(v),120(r),95(g),69(r) 32. LP ( 1) O 7 1.98299 -0.59430 84(v),122(v),124(v),85(v) 83(v) 33. LP ( 2) O 7 1.83750 -0.09096 124(v),122(v),79(v),80(v) 82(v),83(v),103(g) 34. LP ( 3) O 7 1.79970 -0.09415 121(v),81(v),122(v),124(v) 78(v),82(v),119(r),107(g) 35. LP ( 1) O 8 1.98299 -0.59430 84(v),122(v),123(v),85(v) 83(v) 36. LP ( 2) O 8 1.83750 -0.09096 122(v),123(v),79(v),80(v) 82(v),83(v),113(g) 37. LP ( 3) O 8 1.79970 -0.09415 121(v),81(v),123(v),122(v) 78(v),82(v),118(r),117(g) 38. RY*( 1) F 1 0.00166 2.21444 39. RY*( 2) F 1 0.00093 1.93688 40. RY*( 3) F 1 0.00040 1.78417 41. RY*( 4) F 1 0.00017 2.23826 42. RY*( 5) F 1 0.00007 1.85732 43. RY*( 6) F 1 0.00005 2.62800 44. RY*( 7) F 1 0.00002 2.82158 45. RY*( 8) F 1 0.00001 2.22265 46. RY*( 9) F 1 0.00002 2.20702 47. RY*( 10) F 1 0.00001 2.42072 48. RY*( 1) F 2 0.00166 2.21444 49. RY*( 2) F 2 0.00093 1.93688 50. RY*( 3) F 2 0.00040 1.78417 51. RY*( 4) F 2 0.00017 2.23826 52. RY*( 5) F 2 0.00007 1.85732 53. RY*( 6) F 2 0.00005 2.62800 54. RY*( 7) F 2 0.00002 2.82102 55. RY*( 8) F 2 0.00001 2.22308 56. RY*( 9) F 2 0.00002 2.20628 57. RY*( 10) F 2 0.00001 2.42159 58. RY*( 1) F 3 0.00166 2.21445 59. RY*( 2) F 3 0.00093 1.93686 60. RY*( 3) F 3 0.00040 1.78417 61. RY*( 4) F 3 0.00017 2.23825 62. RY*( 5) F 3 0.00007 1.85732 63. RY*( 6) F 3 0.00005 2.62799 64. RY*( 7) F 3 0.00001 2.11833 65. RY*( 8) F 3 0.00002 2.88665 66. RY*( 9) F 3 0.00001 2.67964 67. RY*( 10) F 3 0.00002 1.98739 68. RY*( 1) C 4 0.02569 0.94360 69. RY*( 2) C 4 0.02569 0.94360 70. RY*( 3) C 4 0.01514 1.00563 71. RY*( 4) C 4 0.00329 2.21363 72. RY*( 5) C 4 0.00329 2.21362 73. RY*( 6) C 4 0.00311 2.13054 74. RY*( 7) C 4 0.00142 2.07291 75. RY*( 8) C 4 0.00139 2.46585 76. RY*( 9) C 4 0.00139 2.46585 77. RY*( 10) C 4 0.00012 3.48193 78. RY*( 1) S 5 0.07246 0.88649 79. RY*( 2) S 5 0.06773 1.04080 80. RY*( 3) S 5 0.06773 1.04080 81. RY*( 4) S 5 0.02943 1.02083 82. RY*( 5) S 5 0.02943 1.02083 83. RY*( 6) S 5 0.00678 0.78301 84. RY*( 7) S 5 0.00678 0.78301 85. RY*( 8) S 5 0.00202 1.21477 86. RY*( 9) S 5 0.00089 0.94761 87. RY*( 10) S 5 0.00002 3.33116 88. RY*( 1) O 6 0.00193 2.02906 89. RY*( 2) O 6 0.00073 1.31333 90. RY*( 3) O 6 0.00038 1.41645 91. RY*( 4) O 6 0.00015 1.93425 92. RY*( 5) O 6 0.00011 1.76295 93. RY*( 6) O 6 0.00008 2.08555 94. RY*( 7) O 6 0.00004 1.96785 95. RY*( 8) O 6 0.00002 2.14540 96. RY*( 9) O 6 0.00002 3.41431 97. RY*( 10) O 6 0.00001 2.60601 98. RY*( 1) O 7 0.00193 2.02905 99. RY*( 2) O 7 0.00073 1.31333 100. RY*( 3) O 7 0.00038 1.41645 101. RY*( 4) O 7 0.00015 1.93426 102. RY*( 5) O 7 0.00011 1.76294 103. RY*( 6) O 7 0.00008 2.08556 104. RY*( 7) O 7 0.00004 1.96785 105. RY*( 8) O 7 0.00002 3.42621 106. RY*( 9) O 7 0.00001 2.60544 107. RY*( 10) O 7 0.00002 2.13408 108. RY*( 1) O 8 0.00193 2.02905 109. RY*( 2) O 8 0.00073 1.31333 110. RY*( 3) O 8 0.00038 1.41645 111. RY*( 4) O 8 0.00015 1.93426 112. RY*( 5) O 8 0.00011 1.76294 113. RY*( 6) O 8 0.00008 2.08556 114. RY*( 7) O 8 0.00004 1.96785 115. RY*( 8) O 8 0.00002 3.42622 116. RY*( 9) O 8 0.00001 2.60543 117. RY*( 10) O 8 0.00002 2.13408 118. BD*( 1) F 1 - C 4 0.11470 0.36448 119(g),120(g),124(v),68(g) 75(g),38(g) 119. BD*( 1) F 2 - C 4 0.11470 0.36448 118(g),120(g),123(v),68(g) 75(g),48(g) 120. BD*( 1) F 3 - C 4 0.11470 0.36448 119(g),118(g),69(g),122(v) 76(g),58(g) 121. BD*( 1) C 4 - S 5 0.34678 0.25268 78(g),85(g),73(g) 122. BD*( 1) S 5 - O 6 0.19025 0.47131 124(g),123(g),79(g),78(g) 83(g),120(v),82(g),86(g) 91(g),92(g),88(g) 123. BD*( 1) S 5 - O 7 0.19025 0.47131 124(g),122(g),80(g),79(g) 78(g),119(v),84(g),86(g) 81(g),83(g),101(g),102(g) 98(g) 124. BD*( 1) S 5 - O 8 0.19025 0.47131 123(g),122(g),80(g),79(g) 78(g),118(v),84(g),86(g) 81(g),83(g),111(g),112(g) 108(g) ------------------------------- Total Lewis 72.35425 ( 97.7760%) Valence non-Lewis 1.26163 ( 1.7049%) Rydberg non-Lewis 0.38412 ( 0.5191%) ------------------------------- Total unit 1 74.00000 (100.0000%) Charge unit 1 -1.00000 Unable to Open any file for archive entry. 1\1\GINC-AMD01N02\FOpt\RB3LYP\6-31G(d,p)\C1F3O3S1(1-)\LANGEAL\16-Jan-2 026\0\\# opt freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine pop =(full,nbo)\\OTf_B3LYP_631Gdp_fopt\\-1,1\F,3.2295763791,-0.347379106,- 0.7174638263\F,3.9356597999,-0.8296484675,1.2796417226\F,3.4433989194, -2.4229723658,-0.1126823375\C,4.0117620563,-1.1999999798,-0.018300584\ S,5.7723204169,-1.1999999802,-0.6407519464\O,6.1802421916,0.2099103264 ,-0.4430115141\O,5.6120334612,-1.6257438755,-2.0501485382\O,6.42604553 84,-2.1841663916,0.2522253577\\Version=ES64L-G16RevC.01\HF=-961.497991 5\RMSD=2.490e-09\RMSF=1.306e-04\Dipole=-1.6364268,-0.0000009,0.5785641 \Quadrupole=-0.669697,0.4018051,0.2678918,-0.0000095,0.3788408,-0.0000 034\PG=C03 [C3(C1S1),X(F3O3)]\\@ The archive entry for this job was punched. ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 23 minutes 35.3 seconds. Elapsed time: 0 days 0 hours 2 minutes 10.4 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 16 at Fri Jan 16 12:35:34 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "OTf_B3LYP_631Gdp_fopt.chk" --------------------- OTf_B3LYP_631Gdp_fopt --------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). F,0,3.2295763791,-0.347379106,-0.7174638263 F,0,3.9356597999,-0.8296484675,1.2796417226 F,0,3.4433989194,-2.4229723658,-0.1126823375 C,0,4.0117620563,-1.1999999798,-0.018300584 S,0,5.7723204169,-1.1999999802,-0.6407519464 O,0,6.1802421916,0.2099103264,-0.4430115141 O,0,5.6120334612,-1.6257438755,-2.0501485382 O,0,6.4260455384,-2.1841663916,0.2522253577 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3519 calculate D2E/DX2 analytically ! ! R2 R(2,4) 1.3519 calculate D2E/DX2 analytically ! ! R3 R(3,4) 1.3519 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.8674 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.481 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.481 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.481 calculate D2E/DX2 analytically ! ! A1 A(1,4,2) 106.9291 calculate D2E/DX2 analytically ! ! A2 A(1,4,3) 106.9291 calculate D2E/DX2 analytically ! ! A3 A(1,4,5) 111.9073 calculate D2E/DX2 analytically ! ! A4 A(2,4,3) 106.9291 calculate D2E/DX2 analytically ! ! A5 A(2,4,5) 111.9073 calculate D2E/DX2 analytically ! ! A6 A(3,4,5) 111.9073 calculate D2E/DX2 analytically ! ! A7 A(4,5,6) 102.426 calculate D2E/DX2 analytically ! ! A8 A(4,5,7) 102.426 calculate D2E/DX2 analytically ! ! A9 A(4,5,8) 102.426 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 115.5023 calculate D2E/DX2 analytically ! ! A11 A(6,5,8) 115.5023 calculate D2E/DX2 analytically ! ! A12 A(7,5,8) 115.5023 calculate D2E/DX2 analytically ! ! D1 D(1,4,5,6) 60.0543 calculate D2E/DX2 analytically ! ! D2 D(1,4,5,7) -59.9457 calculate D2E/DX2 analytically ! ! D3 D(1,4,5,8) -179.9457 calculate D2E/DX2 analytically ! ! D4 D(2,4,5,6) -59.9457 calculate D2E/DX2 analytically ! ! D5 D(2,4,5,7) -179.9457 calculate D2E/DX2 analytically ! ! D6 D(2,4,5,8) 60.0543 calculate D2E/DX2 analytically ! ! D7 D(3,4,5,6) -179.9457 calculate D2E/DX2 analytically ! ! D8 D(3,4,5,7) 60.0543 calculate D2E/DX2 analytically ! ! D9 D(3,4,5,8) -59.9457 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 3.229576 -0.347379 -0.717464 2 9 0 3.935660 -0.829648 1.279642 3 9 0 3.443399 -2.422972 -0.112682 4 6 0 4.011762 -1.200000 -0.018301 5 16 0 5.772320 -1.200000 -0.640752 6 8 0 6.180242 0.209910 -0.443012 7 8 0 5.612033 -1.625744 -2.050149 8 8 0 6.426046 -2.184166 0.252225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 F 2.172457 0.000000 3 F 2.172457 2.172457 0.000000 4 C 1.351890 1.351890 1.351890 0.000000 5 S 2.682982 2.682982 2.682982 1.867354 0.000000 6 O 3.015348 3.014360 3.812020 2.621170 1.480996 7 O 3.014360 3.812020 3.015348 2.621170 1.480996 8 O 3.812020 3.015348 3.014360 2.621170 1.480996 6 7 8 6 O 0.000000 7 O 2.505070 0.000000 8 O 2.505070 2.505070 0.000000 Stoichiometry CF3O3S(1-) Framework group C3[C3(CS),X(F3O3)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 1.086822 0.626104 -1.445818 2 9 0 -1.085633 0.628164 -1.445818 3 9 0 -0.001189 -1.254268 -1.445818 4 6 0 -0.000000 -0.000000 -0.941421 5 16 0 0.000000 0.000000 0.925933 6 8 0 -0.000000 1.446303 1.244612 7 8 0 1.252535 -0.723151 1.244612 8 8 0 -1.252535 -0.723151 1.244612 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6593524 1.5482917 1.5482917 Standard basis: 6-31G(d,p) (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 248 primitive gaussians, 124 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 547.6623861273 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 2.57D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "OTf_B3LYP_631Gdp_fopt.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (?A) (?A) (?A) (?A) (?A) (?A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) Virtual (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) Keep R1 ints in memory in canonical form, NReq=45256626. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -961.497991491 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0059 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 124 NOA= 37 NOB= 37 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=45208234. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.15D-14 6.67D-09 XBig12= 2.72D+01 2.38D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.15D-14 6.67D-09 XBig12= 9.19D+00 6.71D-01. 15 vectors produced by pass 2 Test12= 2.15D-14 6.67D-09 XBig12= 2.62D-01 1.17D-01. 15 vectors produced by pass 3 Test12= 2.15D-14 6.67D-09 XBig12= 1.27D-02 3.56D-02. 15 vectors produced by pass 4 Test12= 2.15D-14 6.67D-09 XBig12= 1.46D-04 2.19D-03. 15 vectors produced by pass 5 Test12= 2.15D-14 6.67D-09 XBig12= 1.52D-06 2.93D-04. 15 vectors produced by pass 6 Test12= 2.15D-14 6.67D-09 XBig12= 3.85D-09 8.98D-06. 4 vectors produced by pass 7 Test12= 2.15D-14 6.67D-09 XBig12= 8.35D-12 4.28D-07. 2 vectors produced by pass 8 Test12= 2.15D-14 6.67D-09 XBig12= 9.68D-15 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 111 with 15 vectors. Isotropic polarizability for W= 0.000000 37.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (?A) (?A) (?A) (?A) (?A) (?A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) Virtual (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -88.92461 -24.57594 -24.57594 -24.57594 -18.94503 Alpha occ. eigenvalues -- -18.94503 -18.94502 -10.26964 -7.94605 -5.91100 Alpha occ. eigenvalues -- -5.91024 -5.91024 -1.15129 -1.06442 -1.06442 Alpha occ. eigenvalues -- -0.92834 -0.79424 -0.79424 -0.56030 -0.46399 Alpha occ. eigenvalues -- -0.42962 -0.42962 -0.36033 -0.30902 -0.30902 Alpha occ. eigenvalues -- -0.27612 -0.27610 -0.27610 -0.26180 -0.26180 Alpha occ. eigenvalues -- -0.25007 -0.15150 -0.15150 -0.12005 -0.12005 Alpha occ. eigenvalues -- -0.11533 -0.07416 Alpha virt. eigenvalues -- 0.27664 0.27702 0.27702 0.28115 0.36267 Alpha virt. eigenvalues -- 0.41435 0.41435 0.48760 0.51808 0.58453 Alpha virt. eigenvalues -- 0.58453 0.68819 0.68819 0.69918 0.91867 Alpha virt. eigenvalues -- 0.91867 0.96296 0.99268 0.99268 1.09825 Alpha virt. eigenvalues -- 1.14421 1.15231 1.15231 1.20357 1.20357 Alpha virt. eigenvalues -- 1.21929 1.21929 1.23083 1.28137 1.31561 Alpha virt. eigenvalues -- 1.31561 1.37101 1.40433 1.40434 1.47175 Alpha virt. eigenvalues -- 1.49504 1.49504 1.53085 1.53085 1.53162 Alpha virt. eigenvalues -- 1.64694 1.64694 1.77712 1.81164 1.81165 Alpha virt. eigenvalues -- 1.91216 1.95729 1.95729 1.95790 1.97860 Alpha virt. eigenvalues -- 1.99913 1.99913 2.01047 2.01814 2.01814 Alpha virt. eigenvalues -- 2.07841 2.10606 2.12374 2.12374 2.15889 Alpha virt. eigenvalues -- 2.15889 2.21576 2.29495 2.32089 2.32089 Alpha virt. eigenvalues -- 2.41503 2.41503 2.42963 2.51169 2.51169 Alpha virt. eigenvalues -- 2.82153 2.87880 2.88513 2.88513 3.00277 Alpha virt. eigenvalues -- 3.00277 3.14650 3.21262 3.21262 3.95097 Alpha virt. eigenvalues -- 3.95097 4.10087 4.22266 4.52369 4.70805 Alpha virt. eigenvalues -- 4.70806 5.31620 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -88.92461 -24.57594 -24.57594 -24.57594 -18.94503 1 1 F 1S 0.00002 0.61111 0.70222 -0.34562 0.00005 2 2S 0.00010 0.01216 0.01385 -0.00680 0.00027 3 2PX 0.00000 -0.00037 -0.00040 0.00020 -0.00001 4 2PY 0.00000 -0.00021 -0.00024 0.00011 -0.00000 5 2PZ 0.00001 0.00015 0.00017 -0.00008 0.00005 6 3S -0.00038 0.00923 0.01074 -0.00530 -0.00083 7 3PX 0.00005 0.00037 0.00016 -0.00011 0.00003 8 3PY 0.00003 0.00020 0.00015 0.00003 0.00002 9 3PZ -0.00013 -0.00010 -0.00007 0.00003 -0.00020 10 4XX 0.00006 -0.00522 -0.00580 0.00294 0.00021 11 4YY 0.00004 -0.00505 -0.00577 0.00273 0.00022 12 4ZZ 0.00006 -0.00493 -0.00573 0.00283 0.00016 13 4XY 0.00001 -0.00016 -0.00015 0.00000 -0.00001 14 4XZ 0.00002 0.00012 0.00012 -0.00004 0.00001 15 4YZ 0.00001 0.00007 0.00005 -0.00005 0.00001 16 2 F 1S 0.00002 0.61090 -0.70207 -0.34629 -0.00004 17 2S 0.00010 0.01216 -0.01385 -0.00682 -0.00023 18 2PX -0.00000 0.00037 -0.00040 -0.00020 -0.00001 19 2PY 0.00000 -0.00021 0.00024 0.00011 0.00000 20 2PZ 0.00001 0.00015 -0.00017 -0.00008 -0.00004 21 3S -0.00038 0.00923 -0.01074 -0.00531 0.00072 22 3PX -0.00005 -0.00037 0.00016 0.00011 0.00002 23 3PY 0.00003 0.00020 -0.00015 0.00003 -0.00002 24 3PZ -0.00013 -0.00010 0.00007 0.00003 0.00018 25 4XX 0.00006 -0.00522 0.00580 0.00295 -0.00018 26 4YY 0.00004 -0.00505 0.00577 0.00274 -0.00020 27 4ZZ 0.00006 -0.00493 0.00573 0.00283 -0.00014 28 4XY -0.00001 0.00016 -0.00015 -0.00000 -0.00000 29 4XZ -0.00002 -0.00012 0.00012 0.00004 0.00000 30 4YZ 0.00001 0.00007 -0.00005 -0.00005 -0.00001 31 3 F 1S 0.00002 0.48925 -0.00048 0.86409 -0.00001 32 2S 0.00010 0.00976 -0.00001 0.01705 -0.00004 33 2PX -0.00000 0.00000 0.00000 0.00000 -0.00000 34 2PY -0.00001 0.00034 -0.00000 0.00058 -0.00000 35 2PZ 0.00001 0.00012 -0.00000 0.00020 -0.00001 36 3S -0.00038 0.00737 -0.00001 0.01321 0.00011 37 3PX -0.00000 -0.00000 -0.00009 -0.00000 -0.00002 38 3PY -0.00005 -0.00038 0.00000 -0.00029 0.00000 39 3PZ -0.00013 -0.00009 -0.00000 -0.00009 0.00003 40 4XX 0.00004 -0.00399 0.00000 -0.00698 -0.00003 41 4YY 0.00006 -0.00427 0.00000 -0.00729 -0.00003 42 4ZZ 0.00006 -0.00394 0.00000 -0.00705 -0.00002 43 4XY 0.00000 -0.00000 -0.00012 -0.00000 0.00001 44 4XZ -0.00000 -0.00000 0.00003 -0.00000 -0.00002 45 4YZ -0.00003 -0.00012 0.00000 -0.00016 0.00000 46 4 C 1S -0.00003 -0.00004 0.00000 -0.00000 -0.00000 47 2S -0.00009 0.00018 -0.00000 0.00002 -0.00000 48 2PX -0.00000 0.00000 0.00072 -0.00000 0.00004 49 2PY 0.00000 0.00007 -0.00000 -0.00072 0.00000 50 2PZ 0.00006 -0.00057 0.00000 -0.00006 0.00000 51 3S 0.00092 0.00029 -0.00000 0.00003 0.00001 52 3PX 0.00000 -0.00000 -0.00031 0.00000 -0.00003 53 3PY 0.00000 -0.00003 0.00000 0.00031 -0.00000 54 3PZ 0.00042 0.00081 -0.00000 0.00008 0.00000 55 4XX -0.00000 0.00044 0.00000 -0.00019 0.00000 56 4YY -0.00000 0.00040 -0.00000 0.00027 -0.00000 57 4ZZ -0.00003 0.00016 -0.00000 0.00002 0.00000 58 4XY 0.00000 -0.00000 0.00027 0.00000 0.00000 59 4XZ -0.00000 -0.00000 -0.00026 0.00000 0.00001 60 4YZ -0.00000 -0.00003 0.00000 0.00026 0.00000 61 5 S 1S 0.99612 0.00000 -0.00000 0.00000 0.00000 62 2S 0.01486 0.00008 -0.00000 0.00001 -0.00000 63 2PX -0.00000 -0.00000 0.00000 0.00000 0.00002 64 2PY -0.00000 0.00000 0.00000 -0.00000 0.00000 65 2PZ -0.00002 0.00001 -0.00000 0.00000 0.00000 66 3S -0.02414 0.00032 -0.00000 0.00003 0.00000 67 3PX 0.00000 0.00000 -0.00002 -0.00000 -0.00030 68 3PY 0.00000 -0.00000 -0.00000 0.00002 -0.00004 69 3PZ 0.00011 -0.00017 0.00000 -0.00002 -0.00000 70 4S 0.00144 -0.00238 0.00000 -0.00024 -0.00003 71 4PX -0.00000 -0.00000 -0.00064 -0.00000 0.00251 72 4PY 0.00000 -0.00006 -0.00000 0.00064 0.00031 73 4PZ 0.00014 0.00093 -0.00000 0.00009 0.00000 74 5XX 0.00862 0.00005 0.00000 -0.00001 0.00002 75 5YY 0.00862 0.00005 -0.00000 0.00002 -0.00002 76 5ZZ 0.00851 0.00005 -0.00000 0.00000 -0.00000 77 5XY 0.00000 -0.00000 0.00001 0.00000 0.00015 78 5XZ 0.00000 0.00000 0.00000 -0.00000 -0.00001 79 5YZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 80 6 O 1S 0.00001 -0.00004 -0.00000 0.00003 -0.09819 81 2S 0.00001 -0.00019 -0.00000 0.00013 -0.00255 82 2PX 0.00000 -0.00000 -0.00002 0.00000 0.00010 83 2PY 0.00011 0.00002 0.00000 -0.00001 0.00008 84 2PZ 0.00001 0.00001 0.00000 0.00001 0.00002 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122 4XY 0.00746 123 4XZ 0.00620 124 4YZ 0.00251 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 F 9.150243 -0.033873 -0.033873 0.186184 0.009807 -0.000290 2 F -0.033873 9.150243 -0.033873 0.186184 0.009807 -0.000289 3 F -0.033873 -0.033873 9.150250 0.186178 0.009807 0.000387 4 C 0.186184 0.186184 0.186178 4.973365 0.051070 -0.041672 5 S 0.009807 0.009807 0.009807 0.051070 13.594922 0.417911 6 O -0.000290 -0.000289 0.000387 -0.041672 0.417911 8.324183 7 O -0.000290 0.000387 -0.000290 -0.041670 0.417912 -0.053780 8 O 0.000387 -0.000290 -0.000289 -0.041670 0.417912 -0.053780 7 8 1 F -0.000290 0.000387 2 F 0.000387 -0.000290 3 F -0.000290 -0.000289 4 C -0.041670 -0.041670 5 S 0.417912 0.417912 6 O -0.053780 -0.053780 7 O 8.324177 -0.053781 8 O -0.053781 8.324177 Mulliken charges: 1 1 F -0.278295 2 F -0.278295 3 F -0.278297 4 C 0.542033 5 S 1.070851 6 O -0.592668 7 O -0.592665 8 O -0.592665 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.278295 2 F -0.278295 3 F -0.278297 4 C 0.542033 5 S 1.070851 6 O -0.592668 7 O -0.592665 8 O -0.592665 APT charges: 1 1 F -0.573954 2 F -0.573954 3 F -0.573954 4 C 1.379486 5 S 1.927852 6 O -0.861820 7 O -0.861822 8 O -0.861822 Sum of APT charges = -0.99999 APT charges with hydrogens summed into heavy atoms: 1 1 F -0.573954 2 F -0.573954 3 F -0.573954 4 C 1.379486 5 S 1.927852 6 O -0.861820 7 O -0.861822 8 O -0.861822 Electronic spatial extent (au): = 863.1477 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -4.4117 Tot= 4.4117 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.6961 YY= -57.6962 ZZ= -59.3175 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5405 YY= 0.5404 ZZ= -1.0809 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0033 YYY= -4.2188 ZZZ= -25.9319 XYY= 0.0033 XXY= 4.2187 XXZ= -14.4599 XZZ= 0.0000 YZZ= 0.0000 YYZ= -14.4599 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -224.7647 YYYY= -224.7649 ZZZZ= -481.2661 XXXY= -0.0000 XXXZ= 0.0037 YYYX= -0.0000 YYYZ= -7.4356 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -74.9216 XXZZ= -128.4780 YYZZ= -128.4781 XXYZ= 7.4355 YYXZ= -0.0037 ZZXY= -0.0000 N-N= 5.476623861273D+02 E-N=-3.390132278937D+03 KE= 9.559036105354D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -88.924605 120.981924 2 O -24.575943 37.081476 3 O -24.575942 37.082443 4 O -24.575941 37.082434 5 O -18.945028 29.029085 6 O -18.945028 29.029085 7 O -18.945024 29.027384 8 O -10.269645 15.898357 9 O -7.946049 18.528279 10 O -5.911001 17.524620 11 O -5.910241 17.514466 12 O -5.910241 17.514466 13 O -1.151290 3.283540 14 O -1.064420 3.840567 15 O -1.064420 3.840567 16 O -0.928340 2.672190 17 O -0.794237 2.904545 18 O -0.794237 2.904545 19 O -0.560299 2.847601 20 O -0.463987 2.487409 21 O -0.429617 2.838255 22 O -0.429617 2.838256 23 O -0.360334 2.968895 24 O -0.309020 3.105663 25 O -0.309020 3.105662 26 O -0.276115 2.725753 27 O -0.276103 3.039434 28 O -0.276103 3.039449 29 O -0.261797 2.926756 30 O -0.261796 2.926755 31 O -0.250072 3.530010 32 O -0.151495 2.152187 33 O -0.151495 2.152186 34 O -0.120045 2.294084 35 O -0.120045 2.294085 36 O -0.115331 2.415967 37 O -0.074164 2.523425 38 V 0.276637 3.301955 39 V 0.277015 2.866038 40 V 0.277016 2.866040 41 V 0.281151 3.642308 42 V 0.362673 3.795455 43 V 0.414351 3.139591 44 V 0.414352 3.139609 45 V 0.487600 2.279079 46 V 0.518082 2.160877 47 V 0.584526 2.632072 48 V 0.584527 2.632066 49 V 0.688188 2.548681 50 V 0.688188 2.548679 51 V 0.699183 2.425919 52 V 0.918667 2.644668 53 V 0.918667 2.644670 54 V 0.962961 2.532803 55 V 0.992683 2.764383 56 V 0.992684 2.764387 57 V 1.098246 2.377029 58 V 1.144211 3.536176 59 V 1.152308 3.109587 60 V 1.152309 3.109584 61 V 1.203574 3.609797 62 V 1.203575 3.609775 63 V 1.219291 3.309324 64 V 1.219291 3.309347 65 V 1.230830 3.569164 66 V 1.281373 3.748000 67 V 1.315612 4.008429 68 V 1.315612 4.008430 69 V 1.371013 3.636490 70 V 1.404335 4.360898 71 V 1.404335 4.360888 72 V 1.471748 4.423220 73 V 1.495037 3.736744 74 V 1.495037 3.736734 75 V 1.530845 2.758874 76 V 1.530845 2.758881 77 V 1.531621 3.437668 78 V 1.646940 3.151553 79 V 1.646942 3.151553 80 V 1.777122 2.892285 81 V 1.811644 3.282387 82 V 1.811645 3.282389 83 V 1.912158 3.453206 84 V 1.957289 2.852042 85 V 1.957289 2.852042 86 V 1.957903 2.896919 87 V 1.978603 2.868311 88 V 1.999130 2.902031 89 V 1.999131 2.902029 90 V 2.010473 2.890709 91 V 2.018141 2.909278 92 V 2.018141 2.909277 93 V 2.078409 3.589646 94 V 2.106065 3.281919 95 V 2.123737 3.265026 96 V 2.123737 3.265027 97 V 2.158891 3.777144 98 V 2.158891 3.777142 99 V 2.215762 3.438776 100 V 2.294946 3.450627 101 V 2.320885 3.949046 102 V 2.320885 3.949051 103 V 2.415032 3.987546 104 V 2.415032 3.987543 105 V 2.429631 3.894813 106 V 2.511690 3.880685 107 V 2.511692 3.880684 108 V 2.821527 4.548147 109 V 2.878804 4.973501 110 V 2.885130 4.185106 111 V 2.885131 4.185105 112 V 3.002770 5.033107 113 V 3.002771 5.033108 114 V 3.146498 6.040906 115 V 3.212622 5.903008 116 V 3.212623 5.903006 117 V 3.950968 10.320717 118 V 3.950973 10.320716 119 V 4.100866 11.732817 120 V 4.222662 11.636687 121 V 4.523686 10.162979 122 V 4.708046 12.197679 123 V 4.708063 12.197682 124 V 5.316204 14.151875 Total kinetic energy from orbitals= 9.559036105354D+02 Exact polarizability: 36.553 -0.000 36.555 -0.000 0.000 38.001 Approx polarizability: 62.139 -0.000 62.139 -0.000 0.000 50.867 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: OTf_B3LYP_631Gdp_fopt Storage needed: 46744 in NPA, 61959 in NBO (3892313712 available) GSVD: LWork= 9552 too small for GESVD, short by 1628 words or 1628 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 F 1 S Cor( 1S) 1.99993 -24.30749 2 F 1 S Val( 2S) 1.84552 -1.15284 3 F 1 S Ryd( 3S) 0.00113 2.32575 4 F 1 S Ryd( 4S) 0.00009 3.62966 5 F 1 px Val( 2p) 1.75211 -0.29284 6 F 1 px Ryd( 3p) 0.00024 1.73020 7 F 1 py Val( 2p) 1.87325 -0.27994 8 F 1 py Ryd( 3p) 0.00027 1.57797 9 F 1 pz Val( 2p) 1.89898 -0.27891 10 F 1 pz Ryd( 3p) 0.00113 1.57365 11 F 1 dxy Ryd( 3d) 0.00110 2.50201 12 F 1 dxz Ryd( 3d) 0.00103 2.36340 13 F 1 dyz Ryd( 3d) 0.00047 2.18011 14 F 1 dx2y2 Ryd( 3d) 0.00127 2.28012 15 F 1 dz2 Ryd( 3d) 0.00066 2.16746 16 F 2 S Cor( 1S) 1.99993 -24.30749 17 F 2 S Val( 2S) 1.84552 -1.15284 18 F 2 S Ryd( 3S) 0.00113 2.32575 19 F 2 S Ryd( 4S) 0.00009 3.62966 20 F 2 px Val( 2p) 1.75251 -0.29280 21 F 2 px Ryd( 3p) 0.00024 1.72968 22 F 2 py Val( 2p) 1.87285 -0.27998 23 F 2 py Ryd( 3p) 0.00027 1.57849 24 F 2 pz Val( 2p) 1.89898 -0.27891 25 F 2 pz Ryd( 3p) 0.00113 1.57365 26 F 2 dxy Ryd( 3d) 0.00110 2.50349 27 F 2 dxz Ryd( 3d) 0.00103 2.36277 28 F 2 dyz Ryd( 3d) 0.00047 2.18074 29 F 2 dx2y2 Ryd( 3d) 0.00127 2.27865 30 F 2 dz2 Ryd( 3d) 0.00066 2.16746 31 F 3 S Cor( 1S) 1.99993 -24.30749 32 F 3 S Val( 2S) 1.84552 -1.15284 33 F 3 S Ryd( 3S) 0.00113 2.32574 34 F 3 S Ryd( 4S) 0.00009 3.62968 35 F 3 px Val( 2p) 1.93341 -0.27353 36 F 3 px Ryd( 3p) 0.00028 1.50238 37 F 3 py Val( 2p) 1.69195 -0.29925 38 F 3 py Ryd( 3p) 0.00023 1.80580 39 F 3 pz Val( 2p) 1.89898 -0.27890 40 F 3 pz Ryd( 3p) 0.00113 1.57365 41 F 3 dxy Ryd( 3d) 0.00135 2.16771 42 F 3 dxz Ryd( 3d) 0.00019 2.08909 43 F 3 dyz Ryd( 3d) 0.00131 2.45442 44 F 3 dx2y2 Ryd( 3d) 0.00102 2.61444 45 F 3 dz2 Ryd( 3d) 0.00066 2.16746 46 C 4 S Cor( 1S) 1.99975 -10.20980 47 C 4 S Val( 2S) 0.97264 -0.20082 48 C 4 S Ryd( 3S) 0.01386 1.22244 49 C 4 S Ryd( 4S) 0.00072 4.25134 50 C 4 px Val( 2p) 0.56407 0.04506 51 C 4 px Ryd( 3p) 0.02230 0.81900 52 C 4 py Val( 2p) 0.56407 0.04506 53 C 4 py Ryd( 3p) 0.02230 0.81900 54 C 4 pz Val( 2p) 1.01004 -0.04195 55 C 4 pz Ryd( 3p) 0.00975 0.82653 56 C 4 dxy Ryd( 3d) 0.00399 2.43137 57 C 4 dxz Ryd( 3d) 0.00309 2.39998 58 C 4 dyz Ryd( 3d) 0.00309 2.39998 59 C 4 dx2y2 Ryd( 3d) 0.00399 2.43137 60 C 4 dz2 Ryd( 3d) 0.00325 2.39915 61 S 5 S Cor( 1S) 2.00000 -87.35366 62 S 5 S Cor( 2S) 1.99930 -9.31465 63 S 5 S Val( 3S) 1.02286 -0.32334 64 S 5 S Ryd( 4S) 0.00413 1.07316 65 S 5 S Ryd( 5S) 0.00020 3.62936 66 S 5 px Cor( 2p) 1.99994 -5.89702 67 S 5 px Val( 3p) 0.72557 0.08814 68 S 5 px Ryd( 4p) 0.01804 0.63827 69 S 5 py Cor( 2p) 1.99994 -5.89702 70 S 5 py Val( 3p) 0.72557 0.08814 71 S 5 py Ryd( 4p) 0.01804 0.63826 72 S 5 pz Cor( 2p) 1.99988 -5.90197 73 S 5 pz Val( 3p) 0.92901 -0.02129 74 S 5 pz Ryd( 4p) 0.01373 0.58456 75 S 5 dxy Ryd( 3d) 0.04276 1.24198 76 S 5 dxz Ryd( 3d) 0.02867 1.04708 77 S 5 dyz Ryd( 3d) 0.02867 1.04708 78 S 5 dx2y2 Ryd( 3d) 0.04276 1.24198 79 S 5 dz2 Ryd( 3d) 0.04092 1.14898 80 O 6 S Cor( 1S) 1.99989 -18.76307 81 O 6 S Val( 2S) 1.83829 -0.76050 82 O 6 S Ryd( 3S) 0.00179 1.95581 83 O 6 S Ryd( 4S) 0.00004 3.84035 84 O 6 px Val( 2p) 1.83302 -0.08942 85 O 6 px Ryd( 3p) 0.00037 1.29198 86 O 6 py Val( 2p) 1.53605 -0.14868 87 O 6 py Ryd( 3p) 0.00064 1.29341 88 O 6 pz Val( 2p) 1.78409 -0.09504 89 O 6 pz Ryd( 3p) 0.00098 1.30025 90 O 6 dxy Ryd( 3d) 0.00422 2.16854 91 O 6 dxz Ryd( 3d) 0.00037 2.00779 92 O 6 dyz Ryd( 3d) 0.00457 2.21074 93 O 6 dx2y2 Ryd( 3d) 0.00442 2.45600 94 O 6 dz2 Ryd( 3d) 0.00176 2.14799 95 O 7 S Cor( 1S) 1.99989 -18.76307 96 O 7 S Val( 2S) 1.83829 -0.76050 97 O 7 S Ryd( 3S) 0.00179 1.95582 98 O 7 S Ryd( 4S) 0.00004 3.84037 99 O 7 px Val( 2p) 1.61029 -0.13386 100 O 7 px Ryd( 3p) 0.00058 1.29306 101 O 7 py Val( 2p) 1.75878 -0.10423 102 O 7 py Ryd( 3p) 0.00044 1.29233 103 O 7 pz Val( 2p) 1.78409 -0.09504 104 O 7 pz Ryd( 3p) 0.00098 1.30025 105 O 7 dxy Ryd( 3d) 0.00437 2.38413 106 O 7 dxz Ryd( 3d) 0.00352 2.16001 107 O 7 dyz Ryd( 3d) 0.00142 2.05853 108 O 7 dx2y2 Ryd( 3d) 0.00427 2.24040 109 O 7 dz2 Ryd( 3d) 0.00176 2.14799 110 O 8 S Cor( 1S) 1.99989 -18.76307 111 O 8 S Val( 2S) 1.83829 -0.76050 112 O 8 S Ryd( 3S) 0.00179 1.95582 113 O 8 S Ryd( 4S) 0.00004 3.84037 114 O 8 px Val( 2p) 1.61029 -0.13386 115 O 8 px Ryd( 3p) 0.00058 1.29305 116 O 8 py Val( 2p) 1.75878 -0.10423 117 O 8 py Ryd( 3p) 0.00044 1.29234 118 O 8 pz Val( 2p) 1.78409 -0.09504 119 O 8 pz Ryd( 3p) 0.00098 1.30025 120 O 8 dxy Ryd( 3d) 0.00437 2.38413 121 O 8 dxz Ryd( 3d) 0.00352 2.16000 122 O 8 dyz Ryd( 3d) 0.00142 2.05854 123 O 8 dx2y2 Ryd( 3d) 0.00427 2.24040 124 O 8 dz2 Ryd( 3d) 0.00176 2.14799 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- F 1 -0.37719 1.99993 7.36986 0.00740 9.37719 F 2 -0.37719 1.99993 7.36986 0.00740 9.37719 F 3 -0.37719 1.99993 7.36986 0.00740 9.37719 C 4 0.80311 1.99975 3.11081 0.08633 5.19689 S 5 2.36002 9.99904 3.40302 0.23792 13.63998 O 6 -1.01052 1.99989 6.99146 0.01917 9.01052 O 7 -1.01052 1.99989 6.99146 0.01917 9.01052 O 8 -1.01052 1.99989 6.99146 0.01917 9.01052 ======================================================================= * Total * -1.00000 23.99826 49.59779 0.40395 74.00000 Natural Population -------------------------------------------------------- Core 23.99826 ( 99.9927% of 24) Valence 49.59779 ( 99.1956% of 50) Natural Minimal Basis 73.59605 ( 99.4541% of 74) Natural Rydberg Basis 0.40395 ( 0.5459% of 74) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- F 1 [core]2S( 1.85)2p( 5.52) F 2 [core]2S( 1.85)2p( 5.52) F 3 [core]2S( 1.85)2p( 5.52) C 4 [core]2S( 0.97)2p( 2.14)3S( 0.01)3p( 0.05)3d( 0.02) S 5 [core]3S( 1.02)3p( 2.38)3d( 0.18)4p( 0.05) O 6 [core]2S( 1.84)2p( 5.15)3d( 0.02) O 7 [core]2S( 1.84)2p( 5.15)3d( 0.02) O 8 [core]2S( 1.84)2p( 5.15)3d( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 71.71057 2.28943 12 10 0 15 6 11 0.67 2(2) 1.90 72.11095 1.88905 12 10 0 15 7 10 0.18 3(3) 1.90 71.71057 2.28943 12 10 0 15 6 11 0.67 4(4) 1.90 72.11094 1.88906 12 10 0 15 7 10 0.18 5(1) 1.80 72.13817 1.86183 12 10 0 15 1 10 0.12 6(2) 1.80 72.13817 1.86183 12 10 0 15 1 10 0.12 7(1) 1.70 72.35425 1.64575 12 7 0 18 0 7 0.18 8(2) 1.70 72.35425 1.64575 12 7 0 18 0 7 0.18 9(1) 1.60 72.35425 1.64575 12 7 0 18 0 7 0.18 10(2) 1.60 72.35425 1.64575 12 7 0 18 0 7 0.18 11(1) 1.50 70.90294 3.09706 12 4 0 21 0 7 0.86 12(2) 1.50 70.90294 3.09706 12 4 0 21 0 7 0.86 13(1) 1.60 72.35425 1.64575 12 7 0 18 0 7 0.18 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 23.99826 ( 99.993% of 24) Valence Lewis 48.35599 ( 96.712% of 50) ================== ============================ Total Lewis 72.35425 ( 97.776% of 74) ----------------------------------------------------- Valence non-Lewis 1.26163 ( 1.705% of 74) Rydberg non-Lewis 0.38412 ( 0.519% of 74) ================== ============================ Total non-Lewis 1.64575 ( 2.224% of 74) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99401) BD ( 1) F 1 - C 4 ( 74.06%) 0.8606* F 1 s( 29.44%)p 2.39( 70.48%)d 0.00( 0.08%) -0.0000 -0.5425 0.0045 -0.0005 0.6706 -0.0016 0.3863 -0.0009 -0.3253 0.0002 -0.0190 0.0146 0.0084 -0.0110 0.0090 ( 25.94%) 0.5093* C 4 s( 23.24%)p 3.28( 76.31%)d 0.02( 0.44%) 0.0001 -0.4799 0.0454 0.0063 -0.7027 -0.0592 -0.4048 -0.0341 0.3162 0.0275 -0.0429 0.0365 0.0210 -0.0249 0.0141 2. (1.99401) BD ( 1) F 2 - C 4 ( 74.06%) 0.8606* F 2 s( 29.44%)p 2.39( 70.48%)d 0.00( 0.08%) 0.0000 0.5425 -0.0045 0.0005 0.6699 -0.0016 -0.3876 0.0009 0.3253 -0.0002 -0.0190 0.0146 -0.0084 0.0109 -0.0090 ( 25.94%) 0.5093* C 4 s( 23.24%)p 3.28( 76.31%)d 0.02( 0.44%) -0.0001 0.4799 -0.0454 -0.0063 -0.7020 -0.0592 0.4062 0.0342 -0.3162 -0.0275 -0.0430 0.0364 -0.0211 0.0247 -0.0141 3. (1.99401) BD ( 1) F 3 - C 4 ( 74.06%) 0.8606* F 3 s( 29.44%)p 2.39( 70.48%)d 0.00( 0.08%) 0.0000 0.5425 -0.0045 0.0005 0.0007 -0.0000 0.7739 -0.0018 0.3253 -0.0002 0.0000 0.0000 0.0168 -0.0219 -0.0090 ( 25.94%) 0.5093* C 4 s( 23.24%)p 3.28( 76.31%)d 0.02( 0.44%) -0.0001 0.4799 -0.0454 -0.0063 -0.0008 -0.0001 -0.8110 -0.0684 -0.3162 -0.0275 0.0001 0.0000 0.0421 -0.0496 -0.0141 4. (1.96380) BD ( 1) C 4 - S 5 ( 59.56%) 0.7717* C 4 s( 30.63%)p 2.26( 69.30%)d 0.00( 0.07%) 0.0000 0.5517 0.0437 0.0040 0.0000 -0.0000 -0.0000 0.0000 0.8321 -0.0246 0.0000 -0.0000 -0.0000 -0.0000 0.0257 ( 40.44%) 0.6360* S 5 s( 18.50%)p 4.28( 79.23%)d 0.12( 2.27%) -0.0000 0.0001 0.4276 0.0467 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0001 -0.8889 0.0462 -0.0000 0.0000 -0.0000 0.0000 0.1507 5. (1.98238) BD ( 1) S 5 - O 6 ( 33.22%) 0.5764* S 5 s( 27.24%)p 2.61( 71.01%)d 0.06( 1.74%) -0.0000 -0.0001 0.5217 -0.0171 -0.0016 -0.0000 0.0000 -0.0000 0.0000 0.8044 -0.0671 0.0000 0.2404 -0.0267 0.0000 -0.0000 0.0401 -0.1160 -0.0488 ( 66.78%) 0.8172* O 6 s( 24.15%)p 3.12( 75.44%)d 0.02( 0.41%) 0.0000 0.4912 -0.0156 -0.0016 0.0000 -0.0000 -0.8496 -0.0186 -0.1796 -0.0008 -0.0000 -0.0000 0.0235 -0.0532 -0.0260 6. (1.98238) BD ( 1) S 5 - O 7 ( 33.22%) 0.5764* S 5 s( 27.24%)p 2.61( 71.01%)d 0.06( 1.74%) -0.0000 -0.0001 0.5217 -0.0171 -0.0016 0.0000 0.6967 -0.0581 -0.0000 -0.4022 0.0335 0.0000 0.2404 -0.0267 -0.1004 0.0347 -0.0201 0.0580 -0.0488 ( 66.78%) 0.8172* O 7 s( 24.15%)p 3.12( 75.44%)d 0.02( 0.41%) 0.0000 0.4912 -0.0156 -0.0016 -0.7358 -0.0161 0.4248 0.0093 -0.1796 -0.0008 -0.0461 0.0204 -0.0118 0.0266 -0.0260 7. (1.98238) BD ( 1) S 5 - O 8 ( 33.22%) 0.5764* S 5 s( 27.24%)p 2.61( 71.01%)d 0.06( 1.74%) -0.0000 -0.0001 0.5217 -0.0171 -0.0016 -0.0000 -0.6967 0.0581 -0.0000 -0.4022 0.0335 0.0000 0.2404 -0.0267 0.1004 -0.0347 -0.0201 0.0580 -0.0488 ( 66.78%) 0.8172* O 8 s( 24.15%)p 3.12( 75.44%)d 0.02( 0.41%) 0.0000 0.4912 -0.0156 -0.0016 0.7358 0.0161 0.4248 0.0093 -0.1796 -0.0008 0.0461 -0.0204 -0.0118 0.0266 -0.0260 8. (1.99993) CR ( 1) F 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 9. (1.99993) CR ( 1) F 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 10. (1.99993) CR ( 1) F 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99975) CR ( 1) C 4 s(100.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 12. (2.00000) CR ( 1) S 5 s(100.00%) 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 13. (1.99930) CR ( 2) S 5 s(100.00%)p 0.00( 0.00%) -0.0000 1.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 14. (1.99994) CR ( 3) S 5 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 15. (1.99994) CR ( 4) S 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 16. (1.99988) CR ( 5) S 5 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 17. (1.99989) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 18. (1.99989) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 19. (1.99989) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 20. (1.98733) LP ( 1) F 1 s( 70.50%)p 0.42( 29.49%)d 0.00( 0.00%) -0.0002 0.8397 0.0005 -0.0002 0.4421 -0.0022 0.2547 -0.0013 -0.1860 0.0002 -0.0036 0.0014 0.0008 -0.0021 0.0021 21. (1.94540) LP ( 2) F 1 s( 0.05%)p99.99( 99.88%)d 1.33( 0.07%) 0.0000 0.0221 0.0001 0.0035 -0.3242 -0.0003 -0.1865 -0.0002 -0.9268 -0.0021 0.0081 0.0171 0.0098 0.0047 -0.0138 22. (1.93476) LP ( 3) F 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 0.0000 0.0000 -0.0000 -0.4989 0.0003 0.8662 -0.0005 0.0002 0.0000 -0.0124 -0.0046 0.0079 0.0214 0.0000 23. (1.98733) LP ( 1) F 2 s( 70.50%)p 0.42( 29.49%)d 0.00( 0.00%) -0.0002 0.8397 0.0005 -0.0002 -0.4416 0.0022 0.2556 -0.0013 -0.1860 0.0002 0.0036 -0.0014 0.0008 -0.0021 0.0021 24. (1.94540) LP ( 2) F 2 s( 0.05%)p99.99( 99.88%)d 1.33( 0.07%) 0.0000 0.0221 0.0001 0.0035 0.3236 0.0003 -0.1875 -0.0002 -0.9268 -0.0021 -0.0081 -0.0171 0.0099 0.0047 -0.0138 25. (1.93476) LP ( 3) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0000 -0.0000 0.0000 0.5007 -0.0003 0.8652 -0.0005 -0.0002 -0.0000 0.0123 0.0046 0.0079 0.0214 -0.0000 26. (1.98733) LP ( 1) F 3 s( 70.50%)p 0.42( 29.49%)d 0.00( 0.00%) -0.0002 0.8397 0.0005 -0.0002 -0.0005 0.0000 -0.5103 0.0026 -0.1860 0.0002 -0.0000 -0.0000 -0.0017 0.0041 0.0021 27. (1.94540) LP ( 2) F 3 s( 0.05%)p99.99( 99.88%)d 1.33( 0.07%) 0.0000 0.0221 0.0001 0.0035 0.0006 -0.0000 0.3740 0.0003 -0.9268 -0.0021 0.0000 -0.0000 -0.0197 -0.0094 -0.0138 28. (1.93476) LP ( 3) F 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 0.0000 0.0000 -0.0000 0.9997 -0.0006 -0.0010 -0.0000 0.0002 0.0000 0.0247 0.0092 -0.0000 0.0000 0.0000 29. (1.98299) LP ( 1) O 6 s( 75.79%)p 0.32( 24.19%)d 0.00( 0.01%) -0.0002 0.8706 0.0034 0.0008 -0.0000 -0.0000 0.4766 0.0030 0.1215 0.0001 0.0000 -0.0000 -0.0055 0.0094 0.0051 30. (1.83750) LP ( 2) O 6 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0041 -0.0000 -0.0000 0.0002 -0.0000 -0.0474 -0.0130 -0.0000 -0.0000 -0.0000 31. (1.79970) LP ( 3) O 6 s( 0.03%)p99.99( 99.72%)d 7.77( 0.25%) -0.0001 0.0177 0.0033 0.0001 0.0002 -0.0000 0.2162 -0.0003 -0.9748 0.0091 -0.0000 -0.0000 0.0452 0.0111 0.0187 32. (1.98299) LP ( 1) O 7 s( 75.79%)p 0.32( 24.19%)d 0.00( 0.01%) -0.0002 0.8706 0.0034 0.0008 0.4128 0.0026 -0.2383 -0.0015 0.1215 0.0001 0.0081 -0.0047 0.0027 -0.0047 0.0051 33. (1.83750) LP ( 2) O 7 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) -0.0000 0.0000 0.0000 -0.0000 0.4994 -0.0020 0.8650 -0.0035 -0.0002 0.0000 -0.0237 -0.0065 -0.0113 -0.0411 0.0000 34. (1.79970) LP ( 3) O 7 s( 0.03%)p99.99( 99.72%)d 7.77( 0.25%) -0.0001 0.0177 0.0033 0.0001 0.1872 -0.0003 -0.1083 0.0002 -0.9748 0.0091 0.0096 0.0391 -0.0226 -0.0055 0.0187 35. (1.98299) LP ( 1) O 8 s( 75.79%)p 0.32( 24.19%)d 0.00( 0.01%) -0.0002 0.8706 0.0034 0.0008 -0.4128 -0.0026 -0.2383 -0.0015 0.1215 0.0001 -0.0081 0.0047 0.0027 -0.0047 0.0051 36. (1.83750) LP ( 2) O 8 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 -0.4994 0.0020 0.8650 -0.0035 0.0001 -0.0000 0.0237 0.0065 -0.0113 -0.0411 -0.0000 37. (1.79970) LP ( 3) O 8 s( 0.03%)p99.99( 99.72%)d 7.77( 0.25%) -0.0001 0.0177 0.0033 0.0001 -0.1873 0.0003 -0.1080 0.0002 -0.9748 0.0091 -0.0096 -0.0391 -0.0226 -0.0056 0.0187 38. (0.00166) RY*( 1) F 1 s( 54.01%)p 0.80( 43.24%)d 0.05( 2.74%) 0.0000 -0.0005 0.7315 -0.0709 0.0005 -0.0975 0.0003 -0.0561 -0.0011 0.6479 0.1079 -0.0685 -0.0394 0.0626 -0.0751 39. (0.00093) RY*( 2) F 1 s( 30.62%)p 2.13( 65.14%)d 0.14( 4.23%) 0.0000 -0.0010 0.5279 0.1661 -0.0008 -0.3819 -0.0005 -0.2199 -0.0020 -0.6762 0.0319 -0.1640 -0.0943 0.0185 0.0718 40. (0.00040) RY*( 3) F 1 s( 0.00%)p 1.00( 64.63%)d 0.55( 35.37%) -0.0000 0.0000 -0.0000 0.0000 0.0058 -0.4012 -0.0101 0.6965 0.0000 -0.0000 -0.2824 0.0958 -0.1662 0.4870 0.0001 41. (0.00017) RY*( 4) F 1 s( 3.58%)p 0.76( 2.73%)d26.17( 93.69%) 0.0000 -0.0009 -0.0708 0.1755 -0.0051 0.0675 -0.0029 0.0385 -0.0174 0.1447 0.1041 -0.3321 -0.1917 0.0606 0.8805 42. (0.00007) RY*( 5) F 1 s( 0.00%)p 1.00( 32.74%)d 2.05( 67.26%) 43. (0.00005) RY*( 6) F 1 s( 62.77%)p 0.04( 2.45%)d 0.55( 34.78%) 44. (0.00002) RY*( 7) F 1 s( 23.39%)p 0.08( 1.82%)d 3.20( 74.79%) 45. (0.00001) RY*( 8) F 1 s( 3.54%)p 0.72( 2.54%)d26.54( 93.92%) 46. (0.00002) RY*( 9) F 1 s( 16.47%)p 4.75( 78.29%)d 0.32( 5.24%) 47. (0.00001) RY*(10) F 1 s( 5.63%)p 1.18( 6.62%)d15.59( 87.75%) 48. (0.00166) RY*( 1) F 2 s( 54.01%)p 0.80( 43.24%)d 0.05( 2.74%) 0.0000 -0.0005 0.7315 -0.0709 -0.0005 0.0974 0.0003 -0.0564 -0.0011 0.6479 -0.1082 0.0684 -0.0396 0.0621 -0.0751 49. (0.00093) RY*( 2) F 2 s( 30.62%)p 2.13( 65.14%)d 0.14( 4.23%) 0.0000 -0.0010 0.5279 0.1661 0.0008 0.3814 -0.0005 -0.2208 -0.0020 -0.6762 -0.0320 0.1637 -0.0949 0.0184 0.0718 50. (0.00040) RY*( 3) F 2 s( 0.00%)p 1.00( 64.63%)d 0.55( 35.37%) -0.0000 -0.0000 0.0000 -0.0000 -0.0059 0.4026 -0.0101 0.6957 -0.0000 0.0000 0.2805 -0.0960 -0.1661 0.4881 -0.0001 51. (0.00017) RY*( 4) F 2 s( 3.58%)p 0.76( 2.73%)d26.17( 93.69%) 0.0000 -0.0009 -0.0708 0.1755 0.0051 -0.0671 -0.0029 0.0392 -0.0174 0.1447 -0.1046 0.3321 -0.1918 0.0598 0.8805 52. (0.00007) RY*( 5) F 2 s( 0.00%)p 1.00( 32.74%)d 2.05( 67.26%) 53. (0.00005) RY*( 6) F 2 s( 62.77%)p 0.04( 2.45%)d 0.55( 34.78%) 54. (0.00002) RY*( 7) F 2 s( 23.38%)p 0.08( 1.82%)d 3.20( 74.80%) 55. (0.00001) RY*( 8) F 2 s( 3.55%)p 0.72( 2.55%)d26.48( 93.91%) 56. (0.00002) RY*( 9) F 2 s( 16.47%)p 4.76( 78.33%)d 0.32( 5.21%) 57. (0.00001) RY*(10) F 2 s( 5.63%)p 1.17( 6.59%)d15.58( 87.78%) 58. (0.00166) RY*( 1) F 3 s( 54.02%)p 0.80( 43.24%)d 0.05( 2.74%) -0.0000 -0.0005 0.7315 -0.0709 -0.0000 0.0002 -0.0006 0.1125 -0.0011 0.6479 0.0003 0.0001 0.0790 -0.1247 -0.0751 59. (0.00093) RY*( 2) F 3 s( 30.62%)p 2.13( 65.14%)d 0.14( 4.23%) -0.0000 -0.0010 0.5279 0.1661 0.0000 0.0005 0.0009 0.4407 -0.0020 -0.6762 0.0001 0.0003 0.1892 -0.0369 0.0718 60. (0.00040) RY*( 3) F 3 s( 0.00%)p 1.00( 64.63%)d 0.55( 35.37%) 0.0000 0.0000 -0.0000 0.0000 -0.0117 0.8038 0.0000 -0.0008 0.0000 -0.0000 0.5629 -0.1919 0.0001 0.0011 0.0001 61. (0.00017) RY*( 4) F 3 s( 3.58%)p 0.76( 2.73%)d26.17( 93.69%) -0.0000 -0.0009 -0.0708 0.1755 0.0000 -0.0004 0.0058 -0.0777 -0.0174 0.1447 0.0005 0.0001 0.3835 -0.1205 0.8805 62. (0.00007) RY*( 5) F 3 s( 0.00%)p 1.00( 32.74%)d 2.05( 67.26%) 63. (0.00005) RY*( 6) F 3 s( 62.77%)p 0.04( 2.45%)d 0.55( 34.78%) 64. (0.00001) RY*( 7) F 3 s( 0.00%)p 1.00( 2.70%)d35.99( 97.30%) 65. (0.00002) RY*( 8) F 3 s( 26.17%)p 0.07( 1.79%)d 2.75( 72.05%) 66. (0.00001) RY*( 9) F 3 s( 8.17%)p 0.04( 0.36%)d11.20( 91.47%) 67. (0.00002) RY*(10) F 3 s( 14.69%)p 5.75( 84.43%)d 0.06( 0.88%) 68. (0.02569) RY*( 1) C 4 s( 0.00%)p 1.00( 92.96%)d 0.08( 7.04%) -0.0000 0.0000 0.0000 0.0000 -0.1018 0.9588 0.0000 -0.0001 -0.0000 0.0000 0.2292 -0.1336 0.0000 0.0006 0.0000 69. (0.02569) RY*( 2) C 4 s( 0.00%)p 1.00( 92.96%)d 0.08( 7.04%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0001 -0.1018 0.9588 -0.0000 0.0000 -0.0006 -0.0000 -0.1336 0.2292 0.0000 70. (0.01514) RY*( 3) C 4 s( 48.11%)p 0.94( 45.25%)d 0.14( 6.63%) 0.0000 0.0658 0.6885 -0.0526 0.0000 -0.0000 0.0000 -0.0000 -0.0677 0.6693 0.0000 0.0000 -0.0000 -0.0000 0.2576 71. (0.00329) RY*( 4) C 4 s( 0.00%)p 1.00( 1.64%)d60.03( 98.36%) -0.0000 0.0000 0.0000 -0.0000 -0.0129 -0.1274 0.0000 0.0002 -0.0000 -0.0000 0.8371 0.5318 -0.0011 0.0007 -0.0000 72. (0.00329) RY*( 5) C 4 s( 0.00%)p 1.00( 1.64%)d60.03( 98.36%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0002 -0.0129 -0.1274 -0.0000 -0.0000 -0.0007 0.0011 0.5318 0.8371 -0.0000 73. (0.00311) RY*( 6) C 4 s( 31.77%)p 0.20( 6.22%)d 1.95( 62.01%) 0.0000 0.0018 0.5188 -0.2205 0.0000 0.0000 -0.0000 0.0000 -0.0104 -0.2491 -0.0000 -0.0000 -0.0000 -0.0000 -0.7875 74. (0.00142) RY*( 7) C 4 s( 50.92%)p 0.71( 36.08%)d 0.26( 13.00%) 0.0000 -0.0059 0.4823 0.5258 0.0000 0.0000 0.0000 0.0001 -0.0528 -0.5984 -0.0000 0.0000 0.0005 -0.0003 0.3605 75. (0.00139) RY*( 8) C 4 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 0.0000 0.0000 -0.0000 -0.0000 0.0533 0.2398 -0.0000 -0.0002 0.0000 0.0000 -0.4929 0.8347 -0.0006 -0.0011 -0.0000 76. (0.00139) RY*( 9) C 4 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) -0.0000 -0.0000 0.0003 0.0003 -0.0000 -0.0002 -0.0533 -0.2398 -0.0000 -0.0004 -0.0011 -0.0006 -0.8347 0.4929 0.0002 77. (0.00012) RY*(10) C 4 s( 68.84%)p 0.19( 12.93%)d 0.26( 18.24%) -0.0000 0.0169 -0.1270 0.8197 0.0000 0.0000 0.0000 0.0000 0.0153 0.3592 -0.0000 -0.0000 0.0000 -0.0000 -0.4270 78. (0.07246) RY*( 1) S 5 s( 1.46%)p18.63( 27.28%)d48.67( 71.26%) -0.0000 -0.0000 0.0224 0.1189 -0.0016 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.1855 0.4882 -0.0000 0.0000 -0.0000 0.0000 0.8441 79. (0.06773) RY*( 2) S 5 s( 0.00%)p 1.00( 25.99%)d 2.85( 74.01%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.1696 0.4807 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.1472 0.8476 -0.0000 80. (0.06773) RY*( 3) S 5 s( 0.00%)p 1.00( 25.99%)d 2.85( 74.01%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.1696 0.4807 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8476 -0.1472 -0.0000 -0.0000 0.0000 81. (0.02943) RY*( 4) S 5 s( 0.00%)p 1.00( 0.73%)d99.99( 99.27%) 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0824 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.2202 0.9717 0.0000 -0.0000 -0.0000 82. (0.02943) RY*( 5) S 5 s( 0.00%)p 1.00( 0.73%)d99.99( 99.27%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0824 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9717 0.2202 0.0000 83. (0.00678) RY*( 6) S 5 s( 0.00%)p 1.00( 75.54%)d 0.32( 24.46%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0029 0.8691 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1782 -0.4614 0.0000 84. (0.00678) RY*( 7) S 5 s( 0.00%)p 1.00( 75.54%)d 0.32( 24.46%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0029 0.8691 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.4614 0.1782 0.0000 -0.0000 -0.0000 85. (0.00202) RY*( 8) S 5 s( 71.58%)p 0.23( 16.10%)d 0.17( 12.32%) -0.0000 0.0000 0.0099 0.8258 -0.1837 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0092 0.4012 -0.0000 -0.0000 0.0000 0.0000 -0.3510 86. (0.00089) RY*( 9) S 5 s( 42.69%)p 1.11( 47.54%)d 0.23( 9.76%) -0.0000 -0.0000 -0.0069 0.5464 0.3582 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0433 -0.6882 -0.0000 -0.0000 0.0000 0.0000 0.3124 87. (0.00002) RY*(10) S 5 s( 84.03%)p 0.15( 12.30%)d 0.04( 3.68%) 88. (0.00193) RY*( 1) O 6 s( 85.30%)p 0.17( 14.54%)d 0.00( 0.16%) 0.0000 0.0053 0.9233 -0.0216 -0.0000 0.0001 -0.0181 0.1699 0.0038 0.3409 0.0000 0.0000 0.0220 -0.0145 0.0303 89. (0.00073) RY*( 2) O 6 s( 8.26%)p11.01( 90.92%)d 0.10( 0.83%) -0.0000 0.0042 0.2832 0.0487 -0.0000 -0.0002 -0.0105 0.2930 -0.0078 -0.9073 -0.0000 -0.0000 0.0311 0.0833 -0.0187 90. (0.00038) RY*( 3) O 6 s( 0.00%)p 1.00( 89.76%)d 0.11( 10.24%) -0.0000 0.0000 -0.0000 -0.0000 0.0109 0.9473 -0.0000 0.0000 -0.0000 -0.0001 0.2130 -0.2388 -0.0000 0.0001 -0.0001 91. (0.00015) RY*( 4) O 6 s( 9.09%)p 2.52( 22.92%)d 7.48( 67.99%) 0.0000 0.0118 -0.1399 0.2667 -0.0000 0.0000 -0.0364 0.4654 0.0002 0.1065 0.0000 -0.0001 -0.1866 0.0862 0.7985 92. (0.00011) RY*( 5) O 6 s( 2.93%)p11.62( 34.04%)d21.51( 63.03%) 0.0000 -0.0119 0.1437 0.0922 -0.0000 -0.0000 0.0293 -0.5515 0.0168 -0.1874 0.0001 -0.0003 0.2100 -0.6138 0.4576 93. (0.00008) RY*( 6) O 6 s( 0.00%)p 1.00( 3.98%)d24.15( 96.02%) 94. (0.00004) RY*( 7) O 6 s( 0.00%)p 1.00( 6.51%)d14.37( 93.49%) 95. (0.00002) RY*( 8) O 6 s( 1.27%)p 7.94( 10.10%)d69.70( 88.63%) 96. (0.00002) RY*( 9) O 6 s( 82.13%)p 0.01( 1.07%)d 0.20( 16.80%) 97. (0.00001) RY*(10) O 6 s( 11.05%)p 2.45( 27.06%)d 5.60( 61.89%) 98. (0.00193) RY*( 1) O 7 s( 85.30%)p 0.17( 14.54%)d 0.00( 0.16%) 0.0000 0.0053 0.9233 -0.0216 -0.0157 0.1471 0.0091 -0.0850 0.0038 0.3409 -0.0126 0.0191 -0.0110 0.0073 0.0303 99. (0.00073) RY*( 2) O 7 s( 8.26%)p11.01( 90.92%)d 0.10( 0.83%) -0.0000 0.0042 0.2832 0.0487 -0.0091 0.2539 0.0053 -0.1464 -0.0078 -0.9073 0.0721 0.0270 -0.0155 -0.0416 -0.0187 100. (0.00038) RY*( 3) O 7 s( 0.00%)p 1.00( 89.76%)d 0.11( 10.24%) 0.0000 -0.0000 0.0000 0.0000 0.0054 0.4736 0.0094 0.8205 0.0000 0.0001 0.1065 -0.1194 -0.2068 0.1845 0.0001 101. (0.00015) RY*( 4) O 7 s( 9.09%)p 2.52( 22.92%)d 7.48( 67.99%) 0.0000 0.0118 -0.1399 0.2667 -0.0315 0.4030 0.0182 -0.2327 0.0002 0.1065 0.0746 -0.1615 0.0934 -0.0431 0.7985 102. (0.00011) RY*( 5) O 7 s( 2.93%)p11.62( 34.04%)d21.51( 63.03%) 0.0000 -0.0119 0.1437 0.0922 0.0254 -0.4776 -0.0146 0.2758 0.0168 -0.1874 -0.5316 0.1821 -0.1048 0.3068 0.4576 103. (0.00008) RY*( 6) O 7 s( 0.00%)p 1.00( 3.98%)d24.15( 96.02%) 104. (0.00004) RY*( 7) O 7 s( 0.00%)p 1.00( 6.51%)d14.37( 93.49%) 105. (0.00002) RY*( 8) O 7 s( 83.14%)p 0.01( 1.13%)d 0.19( 15.72%) 106. (0.00001) RY*( 9) O 7 s( 10.47%)p 3.07( 32.15%)d 5.48( 57.37%) 107. (0.00002) RY*(10) O 7 s( 0.84%)p 5.91( 4.94%)d99.99( 94.23%) 108. (0.00193) RY*( 1) O 8 s( 85.30%)p 0.17( 14.54%)d 0.00( 0.16%) 0.0000 0.0053 0.9233 -0.0216 0.0157 -0.1471 0.0091 -0.0849 0.0038 0.3409 0.0126 -0.0191 -0.0110 0.0073 0.0303 109. (0.00073) RY*( 2) O 8 s( 8.26%)p11.01( 90.92%)d 0.10( 0.83%) 0.0000 0.0042 0.2832 0.0487 0.0091 -0.2537 0.0053 -0.1466 -0.0078 -0.9073 -0.0721 -0.0269 -0.0156 -0.0416 -0.0187 110. (0.00038) RY*( 3) O 8 s( 0.00%)p 1.00( 89.76%)d 0.11( 10.24%) -0.0000 0.0000 -0.0000 -0.0000 -0.0054 -0.4737 0.0094 0.8204 -0.0000 -0.0001 -0.1066 0.1194 -0.2068 0.1845 -0.0001 111. (0.00015) RY*( 4) O 8 s( 9.09%)p 2.52( 22.92%)d 7.48( 67.99%) 0.0000 0.0118 -0.1399 0.2667 0.0315 -0.4030 0.0182 -0.2326 0.0002 0.1065 -0.0746 0.1616 0.0932 -0.0431 0.7985 112. (0.00011) RY*( 5) O 8 s( 2.93%)p11.62( 34.04%)d21.51( 63.03%) -0.0000 -0.0119 0.1437 0.0922 -0.0254 0.4776 -0.0147 0.2758 0.0168 -0.1874 0.5315 -0.1818 -0.1053 0.3070 0.4576 113. (0.00008) RY*( 6) O 8 s( 0.00%)p 1.00( 3.98%)d24.15( 96.02%) 114. (0.00004) RY*( 7) O 8 s( 0.00%)p 1.00( 6.51%)d14.37( 93.49%) 115. (0.00002) RY*( 8) O 8 s( 83.14%)p 0.01( 1.13%)d 0.19( 15.72%) 116. (0.00001) RY*( 9) O 8 s( 10.47%)p 3.07( 32.15%)d 5.48( 57.37%) 117. (0.00002) RY*(10) O 8 s( 0.84%)p 5.91( 4.94%)d99.99( 94.23%) 118. (0.11470) BD*( 1) F 1 - C 4 ( 25.94%) 0.5093* F 1 s( 29.44%)p 2.39( 70.48%)d 0.00( 0.08%) 0.0000 0.5425 -0.0045 0.0005 -0.6706 0.0016 -0.3863 0.0009 0.3253 -0.0002 0.0190 -0.0146 -0.0084 0.0110 -0.0090 ( 74.06%) -0.8606* C 4 s( 23.24%)p 3.28( 76.31%)d 0.02( 0.44%) -0.0001 0.4799 -0.0454 -0.0063 0.7027 0.0592 0.4048 0.0341 -0.3162 -0.0275 0.0429 -0.0365 -0.0210 0.0249 -0.0141 119. (0.11470) BD*( 1) F 2 - C 4 ( 25.94%) 0.5093* F 2 s( 29.44%)p 2.39( 70.48%)d 0.00( 0.08%) -0.0000 -0.5425 0.0045 -0.0005 -0.6699 0.0016 0.3876 -0.0009 -0.3253 0.0002 0.0190 -0.0146 0.0084 -0.0109 0.0090 ( 74.06%) -0.8606* C 4 s( 23.24%)p 3.28( 76.31%)d 0.02( 0.44%) 0.0001 -0.4799 0.0454 0.0063 0.7020 0.0592 -0.4062 -0.0342 0.3162 0.0275 0.0430 -0.0364 0.0211 -0.0247 0.0141 120. (0.11470) BD*( 1) F 3 - C 4 ( 25.94%) 0.5093* F 3 s( 29.44%)p 2.39( 70.48%)d 0.00( 0.08%) -0.0000 -0.5425 0.0045 -0.0005 -0.0007 0.0000 -0.7739 0.0018 -0.3253 0.0002 -0.0000 -0.0000 -0.0168 0.0219 0.0090 ( 74.06%) -0.8606* C 4 s( 23.24%)p 3.28( 76.31%)d 0.02( 0.44%) 0.0001 -0.4799 0.0454 0.0063 0.0008 0.0001 0.8110 0.0684 0.3162 0.0275 -0.0001 -0.0000 -0.0421 0.0496 0.0141 121. (0.34678) BD*( 1) C 4 - S 5 ( 40.44%) 0.6360* C 4 s( 30.63%)p 2.26( 69.30%)d 0.00( 0.07%) -0.0000 -0.5517 -0.0437 -0.0040 -0.0000 0.0000 0.0000 -0.0000 -0.8321 0.0246 -0.0000 0.0000 0.0000 0.0000 -0.0257 ( 59.56%) -0.7717* S 5 s( 18.50%)p 4.28( 79.23%)d 0.12( 2.27%) 0.0000 -0.0001 -0.4276 -0.0467 -0.0016 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0001 0.8889 -0.0462 0.0000 -0.0000 0.0000 -0.0000 -0.1507 122. (0.19025) BD*( 1) S 5 - O 6 ( 66.78%) 0.8172* S 5 s( 27.24%)p 2.61( 71.01%)d 0.06( 1.74%) -0.0000 -0.0001 0.5217 -0.0171 -0.0016 -0.0000 0.0000 -0.0000 0.0000 0.8044 -0.0671 0.0000 0.2404 -0.0267 0.0000 -0.0000 0.0401 -0.1160 -0.0488 ( 33.22%) -0.5764* O 6 s( 24.15%)p 3.12( 75.44%)d 0.02( 0.41%) 0.0000 0.4912 -0.0156 -0.0016 0.0000 -0.0000 -0.8496 -0.0186 -0.1796 -0.0008 -0.0000 -0.0000 0.0235 -0.0532 -0.0260 123. (0.19025) BD*( 1) S 5 - O 7 ( 66.78%) 0.8172* S 5 s( 27.24%)p 2.61( 71.01%)d 0.06( 1.74%) -0.0000 -0.0001 0.5217 -0.0171 -0.0016 0.0000 0.6967 -0.0581 -0.0000 -0.4022 0.0335 0.0000 0.2404 -0.0267 -0.1004 0.0347 -0.0201 0.0580 -0.0488 ( 33.22%) -0.5764* O 7 s( 24.15%)p 3.12( 75.44%)d 0.02( 0.41%) 0.0000 0.4912 -0.0156 -0.0016 -0.7358 -0.0161 0.4248 0.0093 -0.1796 -0.0008 -0.0461 0.0204 -0.0118 0.0266 -0.0260 124. (0.19025) BD*( 1) S 5 - O 8 ( 66.78%) 0.8172* S 5 s( 27.24%)p 2.61( 71.01%)d 0.06( 1.74%) -0.0000 -0.0001 0.5217 -0.0171 -0.0016 -0.0000 -0.6967 0.0581 -0.0000 -0.4022 0.0335 0.0000 0.2404 -0.0267 0.1004 -0.0347 -0.0201 0.0580 -0.0488 ( 33.22%) -0.5764* O 8 s( 24.15%)p 3.12( 75.44%)d 0.02( 0.41%) 0.0000 0.4912 -0.0156 -0.0016 0.7358 0.0161 0.4248 0.0093 -0.1796 -0.0008 0.0461 -0.0204 -0.0118 0.0266 -0.0260 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 5. BD ( 1) S 5 - O 6 77.6 90.0 73.8 90.0 3.7 -- -- -- 6. BD ( 1) S 5 - O 7 77.6 330.0 73.8 330.0 3.7 -- -- -- 7. BD ( 1) S 5 - O 8 77.6 210.0 73.8 210.0 3.7 -- -- -- 20. LP ( 1) F 1 -- -- 110.1 29.9 -- -- -- -- 21. LP ( 2) F 1 -- -- 158.0 209.9 -- -- -- -- 22. LP ( 3) F 1 -- -- 90.0 119.9 -- -- -- -- 23. LP ( 1) F 2 -- -- 110.1 149.9 -- -- -- -- 24. LP ( 2) F 2 -- -- 158.0 329.9 -- -- -- -- 25. LP ( 3) F 2 -- -- 90.0 59.9 -- -- -- -- 26. LP ( 1) F 3 -- -- 110.1 269.9 -- -- -- -- 27. LP ( 2) F 3 -- -- 158.0 89.9 -- -- -- -- 28. LP ( 3) F 3 -- -- 90.0 359.9 -- -- -- -- 30. LP ( 2) O 6 -- -- 90.0 0.0 -- -- -- -- 31. LP ( 3) O 6 -- -- 167.4 90.0 -- -- -- -- 33. LP ( 2) O 7 -- -- 90.0 60.0 -- -- -- -- 34. LP ( 3) O 7 -- -- 167.4 330.0 -- -- -- -- 36. LP ( 2) O 8 -- -- 90.0 120.0 -- -- -- -- 37. LP ( 3) O 8 -- -- 167.4 210.0 -- -- -- -- 122. BD*( 1) S 5 - O 6 77.6 90.0 73.8 90.0 3.7 -- -- -- 123. BD*( 1) S 5 - O 7 77.6 330.0 73.8 330.0 3.7 -- -- -- 124. BD*( 1) S 5 - O 8 77.6 210.0 73.8 210.0 3.7 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) F 1 - C 4 / 68. RY*( 1) C 4 0.84 1.83 0.035 1. BD ( 1) F 1 - C 4 /119. BD*( 1) F 2 - C 4 1.47 1.25 0.039 1. BD ( 1) F 1 - C 4 /120. BD*( 1) F 3 - C 4 1.47 1.25 0.039 2. BD ( 1) F 2 - C 4 / 68. RY*( 1) C 4 0.84 1.83 0.035 2. BD ( 1) F 2 - C 4 /118. BD*( 1) F 1 - C 4 1.47 1.25 0.039 2. BD ( 1) F 2 - C 4 /120. BD*( 1) F 3 - C 4 1.47 1.25 0.039 3. BD ( 1) F 3 - C 4 / 69. RY*( 2) C 4 1.12 1.83 0.041 3. BD ( 1) F 3 - C 4 /118. BD*( 1) F 1 - C 4 1.47 1.25 0.039 3. BD ( 1) F 3 - C 4 /119. BD*( 1) F 2 - C 4 1.47 1.25 0.039 4. BD ( 1) C 4 - S 5 / 78. RY*( 1) S 5 2.37 1.37 0.051 4. BD ( 1) C 4 - S 5 /118. BD*( 1) F 1 - C 4 1.06 0.85 0.027 4. BD ( 1) C 4 - S 5 /119. BD*( 1) F 2 - C 4 1.06 0.85 0.027 4. BD ( 1) C 4 - S 5 /120. BD*( 1) F 3 - C 4 1.06 0.85 0.027 4. BD ( 1) C 4 - S 5 /121. BD*( 1) C 4 - S 5 1.05 0.74 0.027 4. BD ( 1) C 4 - S 5 /122. BD*( 1) S 5 - O 6 2.98 0.95 0.050 4. BD ( 1) C 4 - S 5 /123. BD*( 1) S 5 - O 7 2.98 0.95 0.050 4. BD ( 1) C 4 - S 5 /124. BD*( 1) S 5 - O 8 2.98 0.95 0.050 5. BD ( 1) S 5 - O 6 / 79. RY*( 2) S 5 1.13 1.79 0.041 5. BD ( 1) S 5 - O 6 /120. BD*( 1) F 3 - C 4 0.97 1.11 0.030 5. BD ( 1) S 5 - O 6 /121. BD*( 1) C 4 - S 5 1.94 1.00 0.043 5. BD ( 1) S 5 - O 6 /122. BD*( 1) S 5 - O 6 0.69 1.22 0.027 5. BD ( 1) S 5 - O 6 /123. BD*( 1) S 5 - O 7 2.72 1.22 0.054 5. BD ( 1) S 5 - O 6 /124. BD*( 1) S 5 - O 8 2.72 1.22 0.054 6. BD ( 1) S 5 - O 7 / 80. RY*( 3) S 5 0.85 1.79 0.035 6. BD ( 1) S 5 - O 7 /119. BD*( 1) F 2 - C 4 0.97 1.11 0.030 6. BD ( 1) S 5 - O 7 /121. BD*( 1) C 4 - S 5 1.94 1.00 0.043 6. BD ( 1) S 5 - O 7 /122. BD*( 1) S 5 - O 6 2.72 1.22 0.054 6. BD ( 1) S 5 - O 7 /123. BD*( 1) S 5 - O 7 0.69 1.22 0.027 6. BD ( 1) S 5 - O 7 /124. BD*( 1) S 5 - O 8 2.72 1.22 0.054 7. BD ( 1) S 5 - O 8 / 80. RY*( 3) S 5 0.85 1.79 0.035 7. BD ( 1) S 5 - O 8 /118. BD*( 1) F 1 - C 4 0.97 1.11 0.030 7. BD ( 1) S 5 - O 8 /121. BD*( 1) C 4 - S 5 1.94 1.00 0.043 7. BD ( 1) S 5 - O 8 /122. BD*( 1) S 5 - O 6 2.72 1.22 0.054 7. BD ( 1) S 5 - O 8 /123. BD*( 1) S 5 - O 7 2.72 1.22 0.054 7. BD ( 1) S 5 - O 8 /124. BD*( 1) S 5 - O 8 0.69 1.22 0.027 8. CR ( 1) F 1 / 68. RY*( 1) C 4 2.20 25.25 0.212 8. CR ( 1) F 1 / 69. RY*( 2) C 4 0.73 25.25 0.122 8. CR ( 1) F 1 / 70. RY*( 3) C 4 0.85 25.31 0.132 9. CR ( 1) F 2 / 68. RY*( 1) C 4 2.20 25.25 0.212 9. CR ( 1) F 2 / 69. RY*( 2) C 4 0.74 25.25 0.122 9. CR ( 1) F 2 / 70. RY*( 3) C 4 0.85 25.31 0.132 10. CR ( 1) F 3 / 69. RY*( 2) C 4 2.93 25.25 0.245 10. CR ( 1) F 3 / 70. RY*( 3) C 4 0.85 25.31 0.132 11. CR ( 1) C 4 / 78. RY*( 1) S 5 0.58 11.10 0.073 13. CR ( 2) S 5 / 70. RY*( 3) C 4 0.64 10.32 0.073 13. CR ( 2) S 5 /121. BD*( 1) C 4 - S 5 0.61 9.57 0.075 13. CR ( 2) S 5 /122. BD*( 1) S 5 - O 6 1.54 9.79 0.115 13. CR ( 2) S 5 /123. BD*( 1) S 5 - O 7 1.54 9.79 0.115 13. CR ( 2) S 5 /124. BD*( 1) S 5 - O 8 1.54 9.79 0.115 17. CR ( 1) O 6 / 79. RY*( 2) S 5 1.38 19.80 0.150 17. CR ( 1) O 6 / 83. RY*( 6) S 5 0.68 19.55 0.103 18. CR ( 1) O 7 / 80. RY*( 3) S 5 1.04 19.80 0.130 18. CR ( 1) O 7 / 84. RY*( 7) S 5 0.51 19.55 0.089 19. CR ( 1) O 8 / 80. RY*( 3) S 5 1.04 19.80 0.130 19. CR ( 1) O 8 / 84. RY*( 7) S 5 0.51 19.55 0.089 20. LP ( 1) F 1 / 68. RY*( 1) C 4 6.54 1.85 0.099 20. LP ( 1) F 1 / 69. RY*( 2) C 4 2.17 1.85 0.057 20. LP ( 1) F 1 / 70. RY*( 3) C 4 3.38 1.91 0.072 20. LP ( 1) F 1 /121. BD*( 1) C 4 - S 5 0.57 1.16 0.025 21. LP ( 2) F 1 / 70. RY*( 3) C 4 0.99 1.28 0.032 21. LP ( 2) F 1 / 71. RY*( 4) C 4 0.62 2.49 0.035 21. LP ( 2) F 1 /119. BD*( 1) F 2 - C 4 4.70 0.64 0.050 21. LP ( 2) F 1 /120. BD*( 1) F 3 - C 4 4.70 0.64 0.050 21. LP ( 2) F 1 /121. BD*( 1) C 4 - S 5 8.17 0.53 0.063 21. LP ( 2) F 1 /124. BD*( 1) S 5 - O 8 0.56 0.75 0.019 22. LP ( 3) F 1 / 69. RY*( 2) C 4 0.93 1.22 0.030 22. LP ( 3) F 1 / 72. RY*( 5) C 4 1.29 2.49 0.051 22. LP ( 3) F 1 /119. BD*( 1) F 2 - C 4 10.98 0.64 0.076 22. LP ( 3) F 1 /120. BD*( 1) F 3 - C 4 10.99 0.64 0.076 23. LP ( 1) F 2 / 68. RY*( 1) C 4 6.53 1.85 0.099 23. LP ( 1) F 2 / 69. RY*( 2) C 4 2.19 1.85 0.057 23. LP ( 1) F 2 / 70. RY*( 3) C 4 3.38 1.91 0.072 23. LP ( 1) F 2 /121. BD*( 1) C 4 - S 5 0.57 1.16 0.025 24. LP ( 2) F 2 / 70. RY*( 3) C 4 0.99 1.28 0.032 24. LP ( 2) F 2 / 71. RY*( 4) C 4 0.62 2.49 0.036 24. LP ( 2) F 2 /118. BD*( 1) F 1 - C 4 4.70 0.64 0.050 24. LP ( 2) F 2 /120. BD*( 1) F 3 - C 4 4.70 0.64 0.050 24. LP ( 2) F 2 /121. BD*( 1) C 4 - S 5 8.17 0.53 0.063 24. LP ( 2) F 2 /123. BD*( 1) S 5 - O 7 0.56 0.75 0.019 25. LP ( 3) F 2 / 69. RY*( 2) C 4 0.93 1.22 0.030 25. LP ( 3) F 2 / 72. RY*( 5) C 4 1.29 2.49 0.051 25. LP ( 3) F 2 /118. BD*( 1) F 1 - C 4 10.99 0.64 0.076 25. LP ( 3) F 2 /120. BD*( 1) F 3 - C 4 10.98 0.64 0.076 26. LP ( 1) F 3 / 69. RY*( 2) C 4 8.72 1.85 0.114 26. LP ( 1) F 3 / 70. RY*( 3) C 4 3.38 1.91 0.072 26. LP ( 1) F 3 /121. BD*( 1) C 4 - S 5 0.57 1.16 0.025 27. LP ( 2) F 3 / 70. RY*( 3) C 4 0.99 1.28 0.032 27. LP ( 2) F 3 / 72. RY*( 5) C 4 0.82 2.49 0.041 27. LP ( 2) F 3 /118. BD*( 1) F 1 - C 4 4.70 0.64 0.050 27. LP ( 2) F 3 /119. BD*( 1) F 2 - C 4 4.70 0.64 0.050 27. LP ( 2) F 3 /121. BD*( 1) C 4 - S 5 8.17 0.53 0.063 27. LP ( 2) F 3 /122. BD*( 1) S 5 - O 6 0.56 0.75 0.019 28. LP ( 3) F 3 / 68. RY*( 1) C 4 1.24 1.22 0.035 28. LP ( 3) F 3 / 71. RY*( 4) C 4 1.72 2.49 0.059 28. LP ( 3) F 3 /118. BD*( 1) F 1 - C 4 10.98 0.64 0.076 28. LP ( 3) F 3 /119. BD*( 1) F 2 - C 4 10.99 0.64 0.076 29. LP ( 1) O 6 / 79. RY*( 2) S 5 0.59 1.64 0.028 29. LP ( 1) O 6 / 83. RY*( 6) S 5 2.87 1.38 0.056 29. LP ( 1) O 6 / 85. RY*( 8) S 5 0.73 1.81 0.033 29. LP ( 1) O 6 /123. BD*( 1) S 5 - O 7 1.03 1.07 0.031 29. LP ( 1) O 6 /124. BD*( 1) S 5 - O 8 1.03 1.07 0.031 30. LP ( 2) O 6 / 80. RY*( 3) S 5 8.91 1.13 0.092 30. LP ( 2) O 6 / 81. RY*( 4) S 5 1.88 1.11 0.042 30. LP ( 2) O 6 / 84. RY*( 7) S 5 1.17 0.87 0.030 30. LP ( 2) O 6 / 93. RY*( 6) O 6 0.78 2.18 0.038 30. LP ( 2) O 6 /123. BD*( 1) S 5 - O 7 16.52 0.56 0.087 30. LP ( 2) O 6 /124. BD*( 1) S 5 - O 8 16.52 0.56 0.087 31. LP ( 3) O 6 / 69. RY*( 2) C 4 0.52 1.04 0.022 31. LP ( 3) O 6 / 78. RY*( 1) S 5 3.39 0.98 0.053 31. LP ( 3) O 6 / 82. RY*( 5) S 5 8.95 1.11 0.093 31. LP ( 3) O 6 / 95. RY*( 8) O 6 0.62 2.24 0.035 31. LP ( 3) O 6 /120. BD*( 1) F 3 - C 4 2.12 0.46 0.028 31. LP ( 3) O 6 /121. BD*( 1) C 4 - S 5 23.46 0.35 0.084 31. LP ( 3) O 6 /123. BD*( 1) S 5 - O 7 3.76 0.57 0.041 31. LP ( 3) O 6 /124. BD*( 1) S 5 - O 8 3.76 0.57 0.041 32. LP ( 1) O 7 / 83. RY*( 6) S 5 0.72 1.38 0.028 32. LP ( 1) O 7 / 84. RY*( 7) S 5 2.15 1.38 0.049 32. LP ( 1) O 7 / 85. RY*( 8) S 5 0.73 1.81 0.033 32. LP ( 1) O 7 /122. BD*( 1) S 5 - O 6 1.03 1.07 0.031 32. LP ( 1) O 7 /124. BD*( 1) S 5 - O 8 1.03 1.07 0.031 33. LP ( 2) O 7 / 79. RY*( 2) S 5 6.68 1.13 0.080 33. LP ( 2) O 7 / 80. RY*( 3) S 5 2.23 1.13 0.046 33. LP ( 2) O 7 / 82. RY*( 5) S 5 1.41 1.11 0.037 33. LP ( 2) O 7 / 83. RY*( 6) S 5 0.88 0.87 0.026 33. LP ( 2) O 7 /103. RY*( 6) O 7 0.78 2.18 0.038 33. LP ( 2) O 7 /122. BD*( 1) S 5 - O 6 16.52 0.56 0.087 33. LP ( 2) O 7 /124. BD*( 1) S 5 - O 8 16.52 0.56 0.087 34. LP ( 3) O 7 / 78. RY*( 1) S 5 3.39 0.98 0.053 34. LP ( 3) O 7 / 81. RY*( 4) S 5 6.71 1.11 0.081 34. LP ( 3) O 7 / 82. RY*( 5) S 5 2.24 1.11 0.047 34. LP ( 3) O 7 /107. RY*( 10) O 7 0.71 2.23 0.038 34. LP ( 3) O 7 /119. BD*( 1) F 2 - C 4 2.12 0.46 0.028 34. LP ( 3) O 7 /121. BD*( 1) C 4 - S 5 23.46 0.35 0.084 34. LP ( 3) O 7 /122. BD*( 1) S 5 - O 6 3.76 0.57 0.041 34. LP ( 3) O 7 /124. BD*( 1) S 5 - O 8 3.76 0.57 0.041 35. LP ( 1) O 8 / 83. RY*( 6) S 5 0.72 1.38 0.028 35. LP ( 1) O 8 / 84. RY*( 7) S 5 2.15 1.38 0.049 35. LP ( 1) O 8 / 85. RY*( 8) S 5 0.73 1.81 0.033 35. LP ( 1) O 8 /122. BD*( 1) S 5 - O 6 1.03 1.07 0.031 35. LP ( 1) O 8 /123. BD*( 1) S 5 - O 7 1.03 1.07 0.031 36. LP ( 2) O 8 / 79. RY*( 2) S 5 6.68 1.13 0.080 36. LP ( 2) O 8 / 80. RY*( 3) S 5 2.23 1.13 0.046 36. LP ( 2) O 8 / 82. RY*( 5) S 5 1.41 1.11 0.037 36. LP ( 2) O 8 / 83. RY*( 6) S 5 0.88 0.87 0.026 36. LP ( 2) O 8 /113. RY*( 6) O 8 0.78 2.18 0.038 36. LP ( 2) O 8 /122. BD*( 1) S 5 - O 6 16.52 0.56 0.087 36. LP ( 2) O 8 /123. BD*( 1) S 5 - O 7 16.52 0.56 0.087 37. LP ( 3) O 8 / 78. RY*( 1) S 5 3.39 0.98 0.053 37. LP ( 3) O 8 / 81. RY*( 4) S 5 6.71 1.11 0.081 37. LP ( 3) O 8 / 82. RY*( 5) S 5 2.24 1.11 0.047 37. LP ( 3) O 8 /117. RY*( 10) O 8 0.71 2.23 0.038 37. LP ( 3) O 8 /118. BD*( 1) F 1 - C 4 2.12 0.46 0.028 37. LP ( 3) O 8 /121. BD*( 1) C 4 - S 5 23.46 0.35 0.084 37. LP ( 3) O 8 /122. BD*( 1) S 5 - O 6 3.76 0.57 0.041 37. LP ( 3) O 8 /123. BD*( 1) S 5 - O 7 3.76 0.57 0.041 118. BD*( 1) F 1 - C 4 / 38. RY*( 1) F 1 0.51 1.85 0.114 118. BD*( 1) F 1 - C 4 / 68. RY*( 1) C 4 1.26 0.58 0.091 118. BD*( 1) F 1 - C 4 / 75. RY*( 8) C 4 0.77 2.10 0.149 118. BD*( 1) F 1 - C 4 /122. BD*( 1) S 5 - O 6 0.65 0.11 0.019 118. BD*( 1) F 1 - C 4 /123. BD*( 1) S 5 - O 7 0.65 0.11 0.019 118. BD*( 1) F 1 - C 4 /124. BD*( 1) S 5 - O 8 3.29 0.11 0.043 119. BD*( 1) F 2 - C 4 / 48. RY*( 1) F 2 0.51 1.85 0.114 119. BD*( 1) F 2 - C 4 / 68. RY*( 1) C 4 1.26 0.58 0.091 119. BD*( 1) F 2 - C 4 / 75. RY*( 8) C 4 0.77 2.10 0.149 119. BD*( 1) F 2 - C 4 /122. BD*( 1) S 5 - O 6 0.65 0.11 0.019 119. BD*( 1) F 2 - C 4 /123. BD*( 1) S 5 - O 7 3.29 0.11 0.043 119. BD*( 1) F 2 - C 4 /124. BD*( 1) S 5 - O 8 0.65 0.11 0.019 120. BD*( 1) F 3 - C 4 / 58. RY*( 1) F 3 0.51 1.85 0.114 120. BD*( 1) F 3 - C 4 / 69. RY*( 2) C 4 1.68 0.58 0.105 120. BD*( 1) F 3 - C 4 / 76. RY*( 9) C 4 1.03 2.10 0.172 120. BD*( 1) F 3 - C 4 /122. BD*( 1) S 5 - O 6 3.29 0.11 0.043 120. BD*( 1) F 3 - C 4 /123. BD*( 1) S 5 - O 7 0.65 0.11 0.019 120. BD*( 1) F 3 - C 4 /124. BD*( 1) S 5 - O 8 0.65 0.11 0.019 121. BD*( 1) C 4 - S 5 / 73. RY*( 6) C 4 1.00 1.88 0.093 121. BD*( 1) C 4 - S 5 / 78. RY*( 1) S 5 13.72 0.63 0.182 121. BD*( 1) C 4 - S 5 / 85. RY*( 8) S 5 1.04 0.96 0.068 121. BD*( 1) C 4 - S 5 /118. BD*( 1) F 1 - C 4 0.50 0.11 0.014 121. BD*( 1) C 4 - S 5 /119. BD*( 1) F 2 - C 4 0.50 0.11 0.014 121. BD*( 1) C 4 - S 5 /120. BD*( 1) F 3 - C 4 0.50 0.11 0.014 122. BD*( 1) S 5 - O 6 / 78. RY*( 1) S 5 5.82 0.42 0.121 122. BD*( 1) S 5 - O 6 / 79. RY*( 2) S 5 23.01 0.57 0.285 122. BD*( 1) S 5 - O 6 / 82. RY*( 5) S 5 1.09 0.55 0.066 122. BD*( 1) S 5 - O 6 / 83. RY*( 6) S 5 2.48 0.31 0.079 122. BD*( 1) S 5 - O 6 / 86. RY*( 9) S 5 0.84 0.48 0.058 122. BD*( 1) S 5 - O 6 / 88. RY*( 1) O 6 0.54 1.56 0.083 122. BD*( 1) S 5 - O 6 / 91. RY*( 4) O 6 0.60 1.46 0.085 122. BD*( 1) S 5 - O 6 / 92. RY*( 5) O 6 0.56 1.29 0.078 123. BD*( 1) S 5 - O 7 / 78. RY*( 1) S 5 5.82 0.42 0.121 123. BD*( 1) S 5 - O 7 / 79. RY*( 2) S 5 5.75 0.57 0.142 123. BD*( 1) S 5 - O 7 / 80. RY*( 3) S 5 17.26 0.57 0.246 123. BD*( 1) S 5 - O 7 / 81. RY*( 4) S 5 0.82 0.55 0.057 123. BD*( 1) S 5 - O 7 / 83. RY*( 6) S 5 0.62 0.31 0.040 123. BD*( 1) S 5 - O 7 / 84. RY*( 7) S 5 1.86 0.31 0.069 123. BD*( 1) S 5 - O 7 / 86. RY*( 9) S 5 0.84 0.48 0.058 123. BD*( 1) S 5 - O 7 / 98. RY*( 1) O 7 0.54 1.56 0.083 123. BD*( 1) S 5 - O 7 /101. RY*( 4) O 7 0.60 1.46 0.085 123. BD*( 1) S 5 - O 7 /102. RY*( 5) O 7 0.56 1.29 0.078 124. BD*( 1) S 5 - O 8 / 78. RY*( 1) S 5 5.82 0.42 0.121 124. BD*( 1) S 5 - O 8 / 79. RY*( 2) S 5 5.75 0.57 0.142 124. BD*( 1) S 5 - O 8 / 80. RY*( 3) S 5 17.26 0.57 0.246 124. BD*( 1) S 5 - O 8 / 81. RY*( 4) S 5 0.82 0.55 0.057 124. BD*( 1) S 5 - O 8 / 83. RY*( 6) S 5 0.62 0.31 0.040 124. BD*( 1) S 5 - O 8 / 84. RY*( 7) S 5 1.86 0.31 0.069 124. BD*( 1) S 5 - O 8 / 86. RY*( 9) S 5 0.84 0.48 0.058 124. BD*( 1) S 5 - O 8 /108. RY*( 1) O 8 0.54 1.56 0.083 124. BD*( 1) S 5 - O 8 /111. RY*( 4) O 8 0.60 1.46 0.085 124. BD*( 1) S 5 - O 8 /112. RY*( 5) O 8 0.56 1.29 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CF3O3S) 1. BD ( 1) F 1 - C 4 1.99401 -0.88650 120(g),119(g),68(g) 2. BD ( 1) F 2 - C 4 1.99401 -0.88650 118(g),120(g),68(g) 3. BD ( 1) F 3 - C 4 1.99401 -0.88650 119(g),118(g),69(g) 4. BD ( 1) C 4 - S 5 1.96380 -0.48356 122(g),123(g),124(g),78(g) 121(g),118(g),119(g),120(g) 5. BD ( 1) S 5 - O 6 1.98238 -0.74554 123(g),124(g),121(g),79(g) 120(v),122(g) 6. BD ( 1) S 5 - O 7 1.98238 -0.74554 122(g),124(g),121(g),119(v) 80(g),123(g) 7. BD ( 1) S 5 - O 8 1.98238 -0.74554 122(g),123(g),121(g),118(v) 80(g),124(g) 8. CR ( 1) F 1 1.99993 -24.30835 68(v),70(v),69(v) 9. CR ( 1) F 2 1.99993 -24.30835 68(v),70(v),69(v) 10. CR ( 1) F 3 1.99993 -24.30835 69(v),70(v) 11. CR ( 1) C 4 1.99975 -10.20987 78(v) 12. CR ( 1) S 5 2.00000 -87.35367 13. CR ( 2) S 5 1.99930 -9.31486 122(g),123(g),124(g),121(g) 70(v) 14. CR ( 3) S 5 1.99994 -5.89701 15. CR ( 4) S 5 1.99994 -5.89701 16. CR ( 5) S 5 1.99988 -5.90193 17. CR ( 1) O 6 1.99989 -18.76376 79(v),83(v) 18. CR ( 1) O 7 1.99989 -18.76376 80(v),84(v) 19. CR ( 1) O 8 1.99989 -18.76376 80(v),84(v) 20. LP ( 1) F 1 1.98733 -0.90910 68(v),70(v),69(v),121(v) 21. LP ( 2) F 1 1.94540 -0.27581 121(v),119(v),120(v),70(v) 71(v),124(r) 22. LP ( 3) F 1 1.93476 -0.27417 120(v),119(v),72(v),69(v) 23. LP ( 1) F 2 1.98733 -0.90910 68(v),70(v),69(v),121(v) 24. LP ( 2) F 2 1.94540 -0.27581 121(v),120(v),118(v),70(v) 71(v),123(r) 25. LP ( 3) F 2 1.93476 -0.27417 118(v),120(v),72(v),69(v) 26. LP ( 1) F 3 1.98733 -0.90910 69(v),70(v),121(v) 27. LP ( 2) F 3 1.94540 -0.27581 121(v),118(v),119(v),70(v) 72(v),122(r) 28. LP ( 3) F 3 1.93476 -0.27417 119(v),118(v),71(v),68(v) 29. LP ( 1) O 6 1.98299 -0.59430 83(v),123(v),124(v),85(v) 79(v) 30. LP ( 2) O 6 1.83750 -0.09096 123(v),124(v),80(v),81(v) 84(v),93(g) 31. LP ( 3) O 6 1.79970 -0.09415 121(v),82(v),124(v),123(v) 78(v),120(r),95(g),69(r) 32. LP ( 1) O 7 1.98299 -0.59430 84(v),122(v),124(v),85(v) 83(v) 33. LP ( 2) O 7 1.83750 -0.09096 124(v),122(v),79(v),80(v) 82(v),83(v),103(g) 34. LP ( 3) O 7 1.79970 -0.09415 121(v),81(v),122(v),124(v) 78(v),82(v),119(r),107(g) 35. LP ( 1) O 8 1.98299 -0.59430 84(v),122(v),123(v),85(v) 83(v) 36. LP ( 2) O 8 1.83750 -0.09096 122(v),123(v),79(v),80(v) 82(v),83(v),113(g) 37. LP ( 3) O 8 1.79970 -0.09415 121(v),81(v),123(v),122(v) 78(v),82(v),118(r),117(g) 38. RY*( 1) F 1 0.00166 2.21444 39. RY*( 2) F 1 0.00093 1.93688 40. RY*( 3) F 1 0.00040 1.78417 41. RY*( 4) F 1 0.00017 2.23826 42. RY*( 5) F 1 0.00007 1.85732 43. RY*( 6) F 1 0.00005 2.62800 44. RY*( 7) F 1 0.00002 2.82158 45. RY*( 8) F 1 0.00001 2.22265 46. RY*( 9) F 1 0.00002 2.20702 47. RY*( 10) F 1 0.00001 2.42072 48. RY*( 1) F 2 0.00166 2.21444 49. RY*( 2) F 2 0.00093 1.93688 50. RY*( 3) F 2 0.00040 1.78417 51. RY*( 4) F 2 0.00017 2.23826 52. RY*( 5) F 2 0.00007 1.85732 53. RY*( 6) F 2 0.00005 2.62800 54. RY*( 7) F 2 0.00002 2.82102 55. RY*( 8) F 2 0.00001 2.22308 56. RY*( 9) F 2 0.00002 2.20628 57. RY*( 10) F 2 0.00001 2.42159 58. RY*( 1) F 3 0.00166 2.21445 59. RY*( 2) F 3 0.00093 1.93686 60. RY*( 3) F 3 0.00040 1.78417 61. RY*( 4) F 3 0.00017 2.23825 62. RY*( 5) F 3 0.00007 1.85732 63. RY*( 6) F 3 0.00005 2.62799 64. RY*( 7) F 3 0.00001 2.11833 65. RY*( 8) F 3 0.00002 2.88665 66. RY*( 9) F 3 0.00001 2.67964 67. RY*( 10) F 3 0.00002 1.98739 68. RY*( 1) C 4 0.02569 0.94360 69. RY*( 2) C 4 0.02569 0.94360 70. RY*( 3) C 4 0.01514 1.00563 71. RY*( 4) C 4 0.00329 2.21363 72. RY*( 5) C 4 0.00329 2.21362 73. RY*( 6) C 4 0.00311 2.13054 74. RY*( 7) C 4 0.00142 2.07291 75. RY*( 8) C 4 0.00139 2.46585 76. RY*( 9) C 4 0.00139 2.46585 77. RY*( 10) C 4 0.00012 3.48193 78. RY*( 1) S 5 0.07246 0.88649 79. RY*( 2) S 5 0.06773 1.04080 80. RY*( 3) S 5 0.06773 1.04080 81. RY*( 4) S 5 0.02943 1.02083 82. RY*( 5) S 5 0.02943 1.02083 83. RY*( 6) S 5 0.00678 0.78301 84. RY*( 7) S 5 0.00678 0.78301 85. RY*( 8) S 5 0.00202 1.21477 86. RY*( 9) S 5 0.00089 0.94761 87. RY*( 10) S 5 0.00002 3.33116 88. RY*( 1) O 6 0.00193 2.02906 89. RY*( 2) O 6 0.00073 1.31333 90. RY*( 3) O 6 0.00038 1.41645 91. RY*( 4) O 6 0.00015 1.93425 92. RY*( 5) O 6 0.00011 1.76295 93. RY*( 6) O 6 0.00008 2.08555 94. RY*( 7) O 6 0.00004 1.96785 95. RY*( 8) O 6 0.00002 2.14540 96. RY*( 9) O 6 0.00002 3.41431 97. RY*( 10) O 6 0.00001 2.60601 98. RY*( 1) O 7 0.00193 2.02905 99. RY*( 2) O 7 0.00073 1.31333 100. RY*( 3) O 7 0.00038 1.41645 101. RY*( 4) O 7 0.00015 1.93426 102. RY*( 5) O 7 0.00011 1.76294 103. RY*( 6) O 7 0.00008 2.08556 104. RY*( 7) O 7 0.00004 1.96785 105. RY*( 8) O 7 0.00002 3.42621 106. RY*( 9) O 7 0.00001 2.60544 107. RY*( 10) O 7 0.00002 2.13408 108. RY*( 1) O 8 0.00193 2.02905 109. RY*( 2) O 8 0.00073 1.31333 110. RY*( 3) O 8 0.00038 1.41645 111. RY*( 4) O 8 0.00015 1.93426 112. RY*( 5) O 8 0.00011 1.76294 113. RY*( 6) O 8 0.00008 2.08556 114. RY*( 7) O 8 0.00004 1.96785 115. RY*( 8) O 8 0.00002 3.42622 116. RY*( 9) O 8 0.00001 2.60543 117. RY*( 10) O 8 0.00002 2.13408 118. BD*( 1) F 1 - C 4 0.11470 0.36448 119(g),120(g),124(v),68(g) 75(g),38(g) 119. BD*( 1) F 2 - C 4 0.11470 0.36448 118(g),120(g),123(v),68(g) 75(g),48(g) 120. BD*( 1) F 3 - C 4 0.11470 0.36448 119(g),118(g),69(g),122(v) 76(g),58(g) 121. BD*( 1) C 4 - S 5 0.34678 0.25268 78(g),85(g),73(g) 122. BD*( 1) S 5 - O 6 0.19025 0.47131 124(g),123(g),79(g),78(g) 83(g),120(v),82(g),86(g) 91(g),92(g),88(g) 123. BD*( 1) S 5 - O 7 0.19025 0.47131 124(g),122(g),80(g),79(g) 78(g),119(v),84(g),86(g) 81(g),83(g),101(g),102(g) 98(g) 124. BD*( 1) S 5 - O 8 0.19025 0.47131 123(g),122(g),80(g),79(g) 78(g),118(v),84(g),86(g) 81(g),83(g),111(g),112(g) 108(g) ------------------------------- Total Lewis 72.35425 ( 97.7760%) Valence non-Lewis 1.26163 ( 1.7049%) Rydberg non-Lewis 0.38412 ( 0.5191%) ------------------------------- Total unit 1 74.00000 (100.0000%) Charge unit 1 -1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0787 -0.0582 -0.0038 4.0631 5.3195 5.8153 Low frequencies --- 54.7008 194.4806 194.5411 Diagonal vibrational polarizability: 11.9317092 11.9313238 17.6068563 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A E E Frequencies -- 54.6850 194.4803 194.5409 Red. masses -- 17.4522 17.2358 17.2352 Frc consts -- 0.0307 0.3841 0.3843 IR Inten -- 0.0000 1.2978 1.2965 Atom AN X Y Z X Y Z X Y Z 1 9 -0.20 0.35 0.00 -0.02 -0.04 -0.25 0.06 0.02 0.44 2 9 -0.20 -0.35 -0.00 0.02 -0.04 -0.26 0.06 -0.02 -0.44 3 9 0.40 -0.00 0.00 0.00 -0.07 0.51 0.03 0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 0.13 -0.00 -0.13 -0.00 0.00 5 16 -0.00 0.00 -0.00 -0.00 0.08 -0.00 -0.08 -0.00 0.00 6 8 0.41 -0.00 -0.00 -0.00 -0.05 0.62 0.00 0.00 -0.00 7 8 -0.21 -0.36 -0.00 0.02 -0.02 -0.31 0.04 -0.02 -0.54 8 8 -0.21 0.36 -0.00 -0.02 -0.02 -0.31 0.04 0.02 0.54 4 5 6 A E E Frequencies -- 292.6402 332.2578 332.3068 Red. masses -- 18.0209 17.5679 17.5673 Frc consts -- 0.9093 1.1427 1.1430 IR Inten -- 0.0100 0.1220 0.1214 Atom AN X Y Z X Y Z X Y Z 1 9 0.04 0.02 0.39 0.12 -0.11 -0.41 -0.11 0.25 -0.24 2 9 -0.04 0.02 0.39 0.12 0.11 0.41 0.11 0.25 -0.24 3 9 -0.00 -0.04 0.39 0.31 -0.00 -0.00 0.00 0.05 0.47 4 6 0.00 0.00 0.23 0.21 -0.00 -0.00 0.00 0.21 -0.00 5 16 -0.00 -0.00 -0.23 -0.13 0.00 0.00 -0.00 -0.13 0.00 6 8 -0.00 0.04 -0.38 -0.32 0.00 0.00 -0.00 -0.04 -0.44 7 8 0.03 -0.02 -0.37 -0.11 -0.12 -0.38 -0.12 -0.25 0.22 8 8 -0.03 -0.02 -0.37 -0.11 0.12 0.38 0.12 -0.25 0.22 7 8 9 E E E Frequencies -- 499.5839 499.6566 557.9666 Red. masses -- 17.7645 17.7646 18.0783 Frc consts -- 2.6123 2.6131 3.3161 IR Inten -- 14.7480 14.7406 7.8904 Atom AN X Y Z X Y Z X Y Z 1 9 -0.12 -0.30 -0.02 0.30 -0.23 0.01 -0.23 -0.34 0.14 2 9 -0.13 0.30 0.02 -0.30 -0.23 0.01 -0.23 0.34 -0.14 3 9 0.40 0.00 -0.00 -0.00 0.30 -0.02 0.36 0.00 0.00 4 6 -0.18 0.00 0.00 0.00 0.18 0.00 -0.30 0.00 0.00 5 16 -0.22 0.00 0.00 0.00 0.22 -0.00 0.24 -0.00 0.00 6 8 0.54 0.00 -0.00 -0.00 0.27 -0.00 -0.38 -0.00 -0.00 7 8 -0.07 0.35 0.00 -0.35 -0.33 0.00 0.11 -0.28 0.11 8 8 -0.07 -0.35 -0.00 0.35 -0.33 0.00 0.11 0.28 -0.11 10 11 12 E A A Frequencies -- 558.0133 623.2819 741.3262 Red. masses -- 18.0787 21.0472 18.5364 Frc consts -- 3.3167 4.8174 6.0020 IR Inten -- 7.8920 165.6761 7.2749 Atom AN X Y Z X Y Z X Y Z 1 9 0.34 -0.16 -0.08 -0.14 -0.08 -0.11 -0.44 -0.25 -0.00 2 9 -0.34 -0.17 -0.08 0.14 -0.08 -0.11 0.44 -0.26 -0.00 3 9 -0.00 0.42 0.16 0.00 0.16 -0.11 0.00 0.51 -0.00 4 6 0.00 0.30 -0.00 0.00 -0.00 0.27 -0.00 -0.00 0.36 5 16 -0.00 -0.24 -0.00 -0.00 -0.00 0.56 -0.00 0.00 -0.21 6 8 0.00 -0.28 -0.13 0.00 0.26 -0.31 -0.00 -0.11 0.05 7 8 0.28 0.22 0.06 0.23 -0.13 -0.31 -0.09 0.05 0.05 8 8 -0.28 0.21 0.06 -0.23 -0.13 -0.31 0.09 0.05 0.05 13 14 15 A E E Frequencies -- 996.1593 1181.3136 1181.3641 Red. masses -- 16.4725 13.3310 13.3315 Frc consts -- 9.6309 10.9609 10.9622 IR Inten -- 152.6995 135.3480 135.2029 Atom AN X Y Z X Y Z X Y Z 1 9 -0.06 -0.04 0.05 -0.24 -0.10 0.10 -0.10 -0.12 0.06 2 9 0.06 -0.04 0.05 -0.23 0.10 -0.10 0.11 -0.12 0.06 3 9 0.00 0.07 0.05 -0.06 -0.00 -0.00 0.00 -0.29 -0.11 4 6 -0.00 0.00 -0.27 0.91 0.01 0.00 -0.01 0.91 -0.00 5 16 -0.00 -0.00 -0.21 -0.10 -0.00 -0.00 0.00 -0.10 0.00 6 8 0.00 0.52 0.15 0.01 0.00 0.00 -0.00 0.09 0.00 7 8 0.45 -0.26 0.15 0.07 -0.04 0.00 -0.04 0.03 -0.00 8 8 -0.45 -0.26 0.15 0.07 0.04 -0.00 0.03 0.03 -0.00 16 17 18 E E E Frequencies -- 1225.5370 1253.6849 1253.7090 Red. masses -- 13.5952 20.2973 20.2990 Frc consts -- 12.0306 18.7960 18.7983 IR Inten -- 90.9439 356.2808 356.1483 Atom AN X Y Z X Y Z X Y Z 1 9 0.14 0.08 -0.14 -0.03 -0.03 0.02 -0.06 -0.03 0.04 2 9 -0.14 0.08 -0.14 0.03 -0.03 0.02 -0.06 0.03 -0.04 3 9 -0.00 -0.16 -0.14 -0.00 -0.08 -0.04 -0.01 0.00 0.00 4 6 -0.00 0.00 0.90 0.00 0.21 0.00 0.21 -0.00 -0.00 5 16 0.00 -0.00 -0.16 0.00 0.53 -0.00 0.53 -0.00 0.00 6 8 -0.00 0.10 0.05 -0.00 -0.65 -0.14 -0.04 0.00 0.00 7 8 0.09 -0.05 0.05 0.26 -0.19 0.07 -0.50 0.26 -0.13 8 8 -0.09 -0.05 0.05 -0.26 -0.20 0.07 -0.50 -0.26 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 9 and mass 18.99840 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 16 and mass 31.97207 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Molecular mass: 148.95203 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 678.639361165.633851165.63385 X 0.00000 -0.55470 0.83205 Y 0.00000 0.83205 0.55470 Z 1.00000 -0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12763 0.07431 0.07431 Rotational constants (GHZ): 2.65935 1.54829 1.54829 Zero-point vibrational energy 71611.5 (Joules/Mol) 17.11556 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.68 279.81 279.90 421.04 478.04 (Kelvin) 478.12 718.79 718.89 802.79 802.86 896.76 1066.60 1433.25 1699.65 1699.72 1763.27 1803.77 1803.81 Zero-point correction= 0.027275 (Hartree/Particle) Thermal correction to Energy= 0.034442 Thermal correction to Enthalpy= 0.035386 Thermal correction to Gibbs Free Energy= -0.004209 Sum of electronic and zero-point Energies= -961.470716 Sum of electronic and thermal Energies= -961.463549 Sum of electronic and thermal Enthalpies= -961.462605 Sum of electronic and thermal Free Energies= -961.502200 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 21.613 24.373 83.335 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.906 Rotational 0.889 2.981 26.130 Vibrational 19.835 18.411 16.299 Vibration 1 0.596 1.976 4.640 Vibration 2 0.635 1.848 2.185 Vibration 3 0.635 1.847 2.184 Vibration 4 0.688 1.687 1.459 Vibration 5 0.714 1.611 1.249 Vibration 6 0.714 1.611 1.249 Vibration 7 0.855 1.251 0.659 Vibration 8 0.855 1.251 0.659 Vibration 9 0.914 1.122 0.528 Vibration 10 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.862716D+02 1.935868 4.457501 Total V=0 0.303152D+15 14.481660 33.345255 Vib (Bot) 0.105375D-10 -10.977262 -25.276079 Vib (Bot) 1 0.377845D+01 0.577314 1.329314 Vib (Bot) 2 0.102741D+01 0.011743 0.027039 Vib (Bot) 3 0.102706D+01 0.011598 0.026705 Vib (Bot) 4 0.652531D+00 -0.185399 -0.426897 Vib (Bot) 5 0.561570D+00 -0.250596 -0.577019 Vib (Bot) 6 0.561470D+00 -0.250673 -0.577197 Vib (Bot) 7 0.329101D+00 -0.482671 -1.111391 Vib (Bot) 8 0.329032D+00 -0.482762 -1.111601 Vib (Bot) 9 0.279102D+00 -0.554236 -1.276177 Vib (Bot) 10 0.279066D+00 -0.554293 -1.276306 Vib (V=0) 0.370280D+02 1.568531 3.611676 Vib (V=0) 1 0.431139D+01 0.634617 1.461260 Vib (V=0) 2 0.164261D+01 0.215535 0.496289 Vib (V=0) 3 0.164231D+01 0.215454 0.496101 Vib (V=0) 4 0.132207D+01 0.121254 0.279198 Vib (V=0) 5 0.125190D+01 0.097571 0.224666 Vib (V=0) 6 0.125183D+01 0.097545 0.224607 Vib (V=0) 7 0.109859D+01 0.040835 0.094026 Vib (V=0) 8 0.109855D+01 0.040820 0.093991 Vib (V=0) 9 0.107262D+01 0.030447 0.070108 Vib (V=0) 10 0.107261D+01 0.030440 0.070092 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.714535D+08 7.854024 18.084557 Rotational 0.114579D+06 5.059106 11.649022 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000032244 0.000047663 -0.000051222 2 9 0.000064272 0.000021811 0.000036910 3 9 -0.000026686 -0.000118490 -0.000024131 4 6 -0.000032526 0.000046114 0.000024436 5 16 0.000417136 -0.000026059 -0.000153537 6 8 -0.000087970 -0.000167568 -0.000009898 7 8 -0.000136281 0.000065089 0.000222284 8 8 -0.000230190 0.000131440 -0.000044843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417136 RMS 0.000130653 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000299350 RMS 0.000125292 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00211 0.09567 0.09568 0.13869 0.13872 Eigenvalues --- 0.16382 0.17385 0.17387 0.23459 0.23468 Eigenvalues --- 0.30920 0.34547 0.34547 0.51317 0.53174 Eigenvalues --- 0.55138 0.55139 0.57337 Angle between quadratic step and forces= 60.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00073883 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 2.45D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55470 0.00003 0.00000 0.00007 0.00007 2.55477 R2 2.55470 0.00003 0.00000 0.00007 0.00007 2.55477 R3 2.55470 0.00013 0.00000 0.00032 0.00007 2.55477 R4 3.52879 -0.00004 0.00000 -0.00007 -0.00007 3.52872 R5 2.79868 -0.00017 0.00000 -0.00032 -0.00002 2.79866 R6 2.79868 -0.00022 0.00000 -0.00038 -0.00002 2.79866 R7 2.79868 -0.00022 0.00000 -0.00038 -0.00002 2.79866 A1 1.86627 0.00008 0.00000 0.00017 -0.00001 1.86626 A2 1.86627 0.00006 0.00000 0.00008 -0.00001 1.86626 A3 1.95315 -0.00007 0.00000 -0.00004 0.00000 1.95315 A4 1.86627 0.00007 0.00000 0.00010 -0.00001 1.86626 A5 1.95315 -0.00007 0.00000 -0.00004 0.00000 1.95315 A6 1.95315 -0.00006 0.00000 -0.00025 0.00000 1.95315 A7 1.78767 -0.00008 0.00000 0.00024 0.00013 1.78780 A8 1.78767 -0.00030 0.00000 -0.00077 0.00013 1.78780 A9 1.78767 -0.00030 0.00000 -0.00076 0.00013 1.78780 A10 2.01590 0.00013 0.00000 0.00015 -0.00009 2.01580 A11 2.01590 0.00013 0.00000 0.00015 -0.00009 2.01580 A12 2.01590 0.00021 0.00000 0.00060 -0.00009 2.01580 D1 1.04815 0.00000 0.00000 -0.00072 -0.00069 1.04746 D2 -1.04625 0.00000 0.00000 -0.00069 -0.00069 -1.04694 D3 -3.14064 -0.00000 0.00000 -0.00075 -0.00069 -3.14133 D4 -1.04625 -0.00000 0.00000 -0.00089 -0.00069 -1.04694 D5 -3.14064 -0.00000 0.00000 -0.00085 -0.00069 -3.14133 D6 1.04815 -0.00001 0.00000 -0.00092 -0.00069 1.04746 D7 -3.14064 -0.00000 0.00000 -0.00081 -0.00069 -3.14133 D8 1.04815 -0.00000 0.00000 -0.00078 -0.00069 1.04746 D9 -1.04625 -0.00000 0.00000 -0.00084 -0.00069 -1.04694 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.001122 0.001800 YES RMS Displacement 0.000500 0.001200 YES Predicted change in Energy=-1.229734D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3519 -DE/DX = 0.0 ! ! R2 R(2,4) 1.3519 -DE/DX = 0.0 ! ! R3 R(3,4) 1.3519 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.8674 -DE/DX = 0.0 ! ! R5 R(5,6) 1.481 -DE/DX = -0.0002 ! ! R6 R(5,7) 1.481 -DE/DX = -0.0002 ! ! R7 R(5,8) 1.481 -DE/DX = -0.0002 ! ! A1 A(1,4,2) 106.9291 -DE/DX = 0.0001 ! ! A2 A(1,4,3) 106.9291 -DE/DX = 0.0001 ! ! A3 A(1,4,5) 111.9073 -DE/DX = -0.0001 ! ! A4 A(2,4,3) 106.9291 -DE/DX = 0.0001 ! ! A5 A(2,4,5) 111.9073 -DE/DX = -0.0001 ! ! A6 A(3,4,5) 111.9073 -DE/DX = -0.0001 ! ! A7 A(4,5,6) 102.426 -DE/DX = -0.0001 ! ! A8 A(4,5,7) 102.426 -DE/DX = -0.0003 ! ! A9 A(4,5,8) 102.426 -DE/DX = -0.0003 ! ! A10 A(6,5,7) 115.5023 -DE/DX = 0.0001 ! ! A11 A(6,5,8) 115.5023 -DE/DX = 0.0001 ! ! A12 A(7,5,8) 115.5023 -DE/DX = 0.0002 ! ! D1 D(1,4,5,6) 60.0543 -DE/DX = 0.0 ! ! D2 D(1,4,5,7) -59.9457 -DE/DX = 0.0 ! ! D3 D(1,4,5,8) -179.9457 -DE/DX = 0.0 ! ! D4 D(2,4,5,6) -59.9457 -DE/DX = 0.0 ! ! D5 D(2,4,5,7) -179.9457 -DE/DX = 0.0 ! ! D6 D(2,4,5,8) 60.0543 -DE/DX = 0.0 ! ! D7 D(3,4,5,6) -179.9457 -DE/DX = 0.0 ! ! D8 D(3,4,5,7) 60.0543 -DE/DX = 0.0 ! ! D9 D(3,4,5,8) -59.9457 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.173569D+01 0.441169D+01 0.147158D+02 x -0.163643D+01 -0.415938D+01 -0.138742D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.578564D+00 0.147056D+01 0.490527D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.370365D+02 0.548824D+01 0.610649D+01 aniso 0.144738D+01 0.214480D+00 0.238641D+00 xx 0.378405D+02 0.560739D+01 0.623906D+01 yx 0.228902D-03 0.339198D-04 0.377409D-04 yy 0.365546D+02 0.541683D+01 0.602703D+01 zx -0.455016D+00 -0.674264D-01 -0.750220D-01 zy 0.206057D-03 0.305344D-04 0.339741D-04 zz 0.367143D+02 0.544050D+01 0.605337D+01 ---------------------------------------------------------------------- Dipole orientation: 9 0.75606743 -0.65645411 -6.20591411 9 4.75898069 -1.56780975 -6.20591430 9 1.96826692 -4.57875650 -6.20591240 6 2.49443820 -2.26767391 -7.15908640 16 2.49443764 -2.26767562 -10.68787428 8 3.10369453 0.39666864 -11.29009143 8 -0.11758101 -3.07221616 -11.29008925 8 4.49719912 -4.12748020 -11.29008947 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.173569D+01 0.441169D+01 0.147158D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.173569D+01 0.441169D+01 0.147158D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.370365D+02 0.548824D+01 0.610649D+01 aniso 0.144738D+01 0.214480D+00 0.238641D+00 xx 0.365534D+02 0.541666D+01 0.602685D+01 yx 0.270572D-03 0.400947D-04 0.446113D-04 yy 0.365546D+02 0.541683D+01 0.602703D+01 zx -0.345791D-04 -0.512410D-05 -0.570133D-05 zy -0.146427D-03 -0.216983D-04 -0.241426D-04 zz 0.380014D+02 0.563122D+01 0.626558D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-AMD01N02\Freq\RB3LYP\6-31G(d,p)\C1F3O3S1(1-)\LANGEAL\16-Jan-2 026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d, p) Freq\\OTf_B3LYP_631Gdp_fopt\\-1,1\F,3.2295763791,-0.347379106,-0.71 74638263\F,3.9356597999,-0.8296484675,1.2796417226\F,3.4433989194,-2.4 229723658,-0.1126823375\C,4.0117620563,-1.1999999798,-0.018300584\S,5. 7723204169,-1.1999999802,-0.6407519464\O,6.1802421916,0.2099103264,-0. 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THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 5 minutes 46.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 27.8 seconds. File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 16 at Fri Jan 16 12:36:02 2026.